Proton Affinities

1.TheIdeal-GasEquation理想气体状态方程2.Partial Pressures分压3.Real Gases:Deviation from IdealBehavior真实气体：对理想气体行为的偏离4.Thevande rWaals Equation范德华方程5.Systemand Surroundings系统与环境6.Stateand State Functions状态与状态函数7.Process过程8.Phase相9.The First Lawof Thermodynamics热力学第一定律10.Heatand Work热与功11.Endothermicand Exothermic Processes吸热与发热过程12.Enthalpiesof Reactions反应热13.Hess’s Law盖斯定律14.Enthalpiesof Formation生成焓15.Reaction Rates反应速率16.Reaction Order反应级数17.Rate Constants速率常数18.Activation Energy活化能19.The Arrhenius Equation阿累尼乌斯方程20.Reaction Mechanisms反应机理21.Homogeneous Catalysis均相催化剂22.Heterogeneous Catalysis非均相催化剂23.Enzymes酶24.The Equilibrium Constant平衡常数25.the Directionof Reaction反应方向26.L eChatelier’s Principle列·沙特列原理27.Effects of V olume,Pressure,Temperature Changesand Catalystsi.体积，压力，温度变化以及催化剂的影响28.Spontaneous Processes自发过程29.Entropy (StandardEntropy)熵（标准熵）30.The Second Law of Thermodynamics热力学第二定律31.EntropyChanges熵变32.StandardFree-EnergyChanges标准自由能变33.Acid-Bases酸碱34.The Dissociation of Water水离解35.The Protonin Water水合质子36.Thep H ScalespH值37.Bronsted-Lowry Acidsand Bases Bronsted-Lowry酸和碱38.Proton-Transfer Reactions质子转移反应39.Conjugate Acid-Base Pairs共轭酸碱对71.ThePauli Exclusion Principle泡林不相容原理72.Electron Configurations电子构型73.The PeriodicTable周期表74.Row行75.Group族76.Isotopes,Atomic Numbers,andMass Numbers同位素，原子数，质量数77.Periodic Properties o fthe Elements元素的周期律78.Radiu of Atoms原子半径79.Ionization Energy电离能80.Electronegativity电负性81.Effective Nuclear Charge有效核电荷82.Electron Affinities亲电性83.Metals金属84.Nonmetals非金属85.Valence Bond Theory价键理论86.Covalence Bond共价键87.Orbital Overlap轨道重叠88.Multiple Bonds重键89.Hybrid Orbital杂化轨道90.The VSEPR Model价层电子对互斥理论91.Molecular Geometries分子空间构型92.Molecular Orbital分子轨道93.Diatomic Molecules双原子分子94.Bond Length键长95.Bond Order键级96.Bond Angles键角97.Bond Enthalpies键能98.Bond Polarity键矩99.Dipole Moments偶极矩100.Polarity Molecules极性分子101.Polyatomic Molecules多原子分子102.Crystal Structure晶体结构130.Peroxidesand Superoxides过氧化物和超氧化物131.Hydroxides氢氧化物132.Salts盐133.p-BlockElementsp区元素134.Boron Group(Boron,Aluminium,Gallium,Indium,Thallium)硼族（硼，铝，镓，铟，铊）135.Borane硼烷136.Carbon Group(Carbon,Silicon,Germanium,Tin,Lead)碳族（碳，硅，锗，锡，铅）137.Graphite,Carbon Monoxide,Carbon Dioxide石墨，一氧化碳，二氧化碳138.CarbonicAcid,Carbonatesand Carbides碳酸，碳酸盐，碳化物139.Occurrenceand Preparation of Silicon硅的存在和制备140.Silicic Acid，Silicates硅酸，硅酸盐141.Nitrogen Group(Phosphorus,Arsenic,Antimony,andBismuth)氮族（磷，砷，锑，铋）142.Ammonia,NitricAcid,PhosphoricAcid氨，硝酸，磷酸143.Phosphorates,phosphorus Halides磷酸盐，卤化磷144.Oxygen Group(Oxygen,Sulfur,Selenium,andTellurium)氧族元素（氧，硫，硒，碲）145.Ozone,HydrogenPeroxide臭氧，过氧化氢146.Sulfides硫化物147.Halogens(Fluorine,Chlorine,Bromine,Iodine)卤素（氟，氯，溴，碘）148.Halides,Chloride卤化物，氯化物149.The Noble Gases稀有气体150.Noble-GasCompounds稀有气体化合物151.d-Blockelementsd区元素152.Transition Metals过渡金属153.Potassium Dichromate重铬酸钾154.Potassium Permanganate高锰酸钾155.Iron Copper ZincMercury铁，铜，锌，汞156.f-Block Elementsf区元素nthanides镧系元素158.Radioactivity放射性159.Nuclear Chemistry核化学160.Nuclear Fission核裂变161.Nuclea Fusion核聚变162.analyticalchemistry分析化学163.qualitativeanalysis定性分析186.deviation偏差187.precision精密度188.relativestandarddeviation相对标准偏差（RSD）189.coefficientvariation变异系数（CV）190.confidencelevel置信水平191.confidenceinterval置信区间192.significanttest显著性检验193.significantfigure有效数字194.standardsolution标准溶液195.titration滴定196.stoichiometricpoint化学计量点197.endpoint滴定终点198.titrationerror滴定误差199.primarystandard基准物质200.amountofsubstance物质的量201.standardization标定202.chemicalreaction化学反应203.concentration浓度204.chemicalequilibrium化学平衡205.titer滴定度206.generalequationforachemicalreaction化学反应的通式207.protontheoryofacid-base酸碱质子理论208.acid-basetitration酸碱滴定法209.dissociationconstant解离常数210.conjugateacid-basepair共轭酸碱对211.aceticacid乙酸212.hydroniumion水合氢离子213.electrolyte电解质214.ion-productconstantofwater水的离子积215.ionization电离216.protoncondition质子平衡217.zerolevel零水准218.buffersolution缓冲溶液219.methylorange甲基橙220.acid-baseindicator酸碱指示剂221.phenolphthalein酚酞251.cerimetry铈量法252.redoxindicator氧化还原指示253.oxygenconsuming耗氧量（OC）254.chemicaloxygendemanded化学需氧量(COD) 255.dissolvedoxygen溶解氧(DO)256.precipitation沉淀反应257.argentimetry银量法258.heterogeneousequilibriumofions多相离子平衡259.aging陈化260.postprecipitation继沉淀261.coprecipitation共沉淀262.ignition灼烧263.fitration过滤264.decantation倾泻法265.chemicalfactor化学因数266.spectrophotometry分光光度法267.colorimetry比色分析268.transmittance透光率269.absorptivity吸光率270.calibrationcurve校正曲线271.standardcurve标准曲线272.monochromator单色器273.source光源274.wavelengthdispersion色散275.absorptioncell吸收池276.detector检测系统277.bathochromicshift红移278.Molarabsorptivity摩尔吸光系数279.hypochromicshift紫移280.acetylene乙炔281.ethylene乙烯282.acetylatingagent乙酰化剂283.aceticacid乙酸284.adiethylether乙醚285.ethylalcohol乙醇286.acetaldehtde乙醛287.β-dicarbontlcompoundβ–二羰基化合物288.bimolecularelimination双分子消除反应289.bimolecularnucleophilicsubstitution双分子亲核取代反应322.Michaelreacton麦克尔反应323.halogenatedhydrocarbon卤代烃324.haloformreaction卤仿反应325.systematicnomenclatur系统命名法e326.Newmanprojection纽曼投影式327.aromaticcompound芳香族化合物328.aromaticcharacter芳香性r329.Claisencondensationreaction克莱森酯缩合反应330.Claisenrearrangement克莱森重排331.Diels-Alderreation狄尔斯-阿尔得反应332.Clemmensenreduction克莱门森还原333.Cannizzaroreaction坎尼扎罗反应334.positionalisomers位置异构体335.unimoleculareliminationreaction单分子消除反应336.unimolecularnucleophilicsubstitution单分子亲核取代反应337.benzene苯338.functionalgrou官能团p339.configuration构型340.conformation构象341.confomationalisome构象异构体342.electrophilicaddition亲电加成343.electrophilicreagent亲电试剂344.nucleophilicaddition亲核加成345.nucleophilicreagent亲核试剂346.nucleophilicsubstitutionreaction亲核取代反应347.activeintermediate活性中间体348.Saytzeffrule查依采夫规则349.cis-transisomerism顺反异构350.inductiveeffect诱导效应t351.Fehling’sreagent费林试剂352.phasetransfercatalysis相转移催化作用353.aliphaticcompound脂肪族化合物354.eliminationreaction消除反应355.Grignardreagent格利雅试剂灭滴灵Metronidazole柠檬酸CitricAcid硝酸钙calciumnitrate癸二酸SebacicAcid冰醋酸glacialaceticacid维生素C磷酸镁MagnesiumAscorbylPhosphate 对苯二酚Hydroquinone环丙沙星盐酸CIPROFLOXACINHCL氢氧化钠SodiumHydroxide吗菌灵醋酸盐dodemorphacetate烯酰吗啉dimethomorph百菌清Chlorothalonil尼索朗hexythiazox哒螨灵pyridaben葡萄糖酸-δ-内酯gluconodeltalactone硫酸粘杆菌素colistinesulfate恩诺沙星EnrofloxacinBase土霉素盐酸OxyTetraCyclineHCl黄磷YellowPhosphorus索布瑞醇Sobrerol焦棓酸PYROGALLOL硫乙醇酸THIOGLYCOLLICACID茴香硫醚THIOANISOLE1-溴-3-氯丙烷1-BROMO-3-CHLOROPROPANE 氟苯FLUOROBENZEN叔丁基胺tert-butylamine丙烯酸树脂Acrylicresin维生素B6VITAMINB6磺胺胍Sulfaguanidine松香树脂GumRosin苯甲酸钠SODIUMBENZOATE双氧水HydrogenPeroxide6-氨基己烷-1-醇6-aminohexan-1-ol邻苯二甲酸酐PhthalicAnhydride2,3-二氨基甲苯2,3-diaminotoluene吲哚indole2-甲基吲哚2-methylindole三苯基硼triphenylborane松油精Dipentine十六烷醇CetylAlcohol呋喃-2-硼酸FURAN-2-BORONICACID莫匹罗星Mupirocin高锰酸钾PotassiumPermanganate噻苯咪唑Thiabendazole42-amino-2-(hydroxymethyl)-1,3,propanediol二环戊二烯Dicyclopentadiene(DCPD)金红石型氧化钛TitaniumDioxide(Rutile)Topgrade硼酸boricacid氧化铅LeadOxide邻苯二甲酸酐PhthalicAnhydride叔丁基锡烷tributylstannane碳黑CarbonBlackElftex430碳黑CarbonBlackN300碳黑CarbonBlackN-326磷酸PHOSPHORICACID硝酸铅LEADNITRATE硬脂酸铅LEADSTEARA TE次硫酸钠SodiumHydrosulfite磷酸二氢铵AmmoniumDihydrogenPhosphate 水合肼HydrazineHydrate6三聚磷酸钠SodiumTripolyphosphate氧化铁黄ironoxideyellow氧化铁红ironoxidered1,1,1-三氯乙烷1,1,1-TrichloroEthane氯化铵AmmoniumChloride苯酚PHENOL甲氧苄氨嘧啶TRIMETHOPRIM磷酸三钙tricalciumphosphate酒石酸苯甲曲秦PhendimetrazineTartrate碳酸氢钠sodiumbicarbonate氯四环素盐酸ChlortetracyclineHCl三水合氨卡青霉素AmpicillinTrihydratemicronized 山梨糖醇SorbitolPowder一水葡萄糖DextroseMonohydrate碳化钙calciumcarbide柚皮甙Naringin叶绿素铜钠盐sodiumcopper苏打灰sodaash酒石酸盐tartrate鉻酸銨AMMONIUMCHROMATE苦味酸PICRICACID甲酸铵AMMONIUMFORMATE7聚丙烯薄膜PPSHEETFOROPPTAPE氨基乙酸Glycine氨比西林AMPICILINE土霉素盐酸OxytetracyclineHCL6-溴-2-羟基萘6-Bromo-2-hydroxynaphthalene2，6-二甲氧基萘2,6-Dimethoxynaphthalene2，6-二羟基萘2,6-Dihydroxynaphthalene6-甲氧基-2-羟基萘6-Methoxy-2-hydroxynaphthalene 2-叔丁基-4-甲基苯酚2-Tertiary-butyl-4-methylphenol 炉甘石Calamine5-溴-2-甲基嘧啶5-Bromo-2-methylpyridine氯化镁MagnesiumChloride。

1、Direct Evidence for Methyl Group Coordination by Carbon-Oxygen Hydrogen Bonds in theLysine Methyltransferase SET7/9SET domain lysine methyltransferases (KMTs) are S-adenosylmethionine (AdoMet)-dependent enzymes that catalyze the site-specific methylation of lysyl residues in histone and nonhistone proteins. Based on crystallographic and cofactor binding studies, carbon-oxygen (CH center dot center dot center dot O) hydrogen bonds have been proposed to coordinate the methyl groups of AdoMet and methyllysine within the SET domain active site. However, the presence of these hydrogen bonds has only been inferred due to the uncertainty of hydrogen atom positions in x-ray crystal structures. To experimentally resolve the positions of the methyl hydrogen atoms, we used NMR (1)H chemical shift coupled with quantum mechanics calculations to examine the interactions of the AdoMet methyl group in the active site of the human KMT SET7/9. Our results indicated that at least two of the three hydrogens in the AdoMet methyl group engage in CH center dot center dot center dot O hydrogen bonding. These findings represent direct, quantitative evidence of CH center dot center dot center dot O hydrogen bond formation in the SET domain active site and suggest a role for these interactions in catalysis. Furthermore, thermodynamic analysis of AdoMet binding indicated that these interactions are important for cofactor binding across SET domain enzymes.2、The role of the methyl group in stabilising the weak N-H ... pi hydrogen bond in the4-fluorotoluene-ammonia complexThe 4-fluorotoluene-ammonia van der Waals complex has been studied using a combination of resonant two-photon ionisation (R2PI) spectroscopy, ab initio molecular orbital calculations and multidimensional Franck-Condon analysis. The R2PI spectrum shows two sets of features assignable to two distinct conformers: one in which the ammonia binds between the hydrogen meta to the methyl group and the fluorine atom in a planar configuration and the other a pi-bound structure involving one bond between an ammonia hydrogen and the pi-system and another between the ammonia lone pair and the slightly acidic hydrogens on the methyl group. Ground state estimated CCSD(T) interaction energies were computed at the basis-set limit: these calculations yielded very similar interaction energies for the two conformers, whilst zero point energy correction yielded a zero point binding energy for the pi-complex about 10% larger than that of the in-plane, sigma-complex. The results of multidimensional Franck-Condon simulations based on ab initio ground and excited state geometry optimisations and vibrational frequency calculations showed good agreement with experiment, with further improvements achieved using a fitting procedure. The observation of a pi-complex in addition to a pi-complex supports the intuitive expectation that electron-donating groups should help to increase pi-density and hence stabilise pi-proton acceptor complex formation. In this case, this occurs in spite of the presence ofa strongly electron-withdrawing fluorine atom.3、Hydrogen-Bonded Complexes of Phenylacetylene with Water, Methanol, Ammonia, andMethylamine. The Origin of Methyl Group-Induced Hydrogen Bond SwitchingThe infrared spectra in the acetylenic C-H stretching region for the complexes of phenylacetylene with water, methanol, ammonia, and methylamine are indicative of change in the intermolecular structure upon substitution with a methyl group. High-level ab initio calculations at CCSD(T)/aug-cc-pVDZ level indicate that the observed complexes of water and ammonia are energetically the most favored structures, and electrostatics play a dominant role in stabilizing these structures. The ability of the pi electron density of the benzene ring to offer a largercross-section for the interaction and the increased polarizability of the O-H and N-H groups in methanol and methylamine favor the formation of pi hydrogen-bonded complexes, in which dispersion is the dominant force. Further, the observed phenylacetylene-methylamine complex can be tentatively assigned to a kinetically trapped higher energy structure. The observed methyl group-induced hydrogen bond switching in the phenylacetylene complexes can be attributed to the switching of the dominant interaction from electrostatic to dispersion.4、Non-additivity of Methyl Group in the Single-electron Lithium Bond of H(3)C center dotcenter dot center dot Li-H ComplexThe non-additivity of the methyl groups in the single-electron lithium bond was investigated using ab initio calculations at the B3L YP/6-311++G** and UMP2/6-311++G** levels. The strength of the interaction in the H(3)C center dot center dot center dot LiH, H(3)CH(2)C center dot center dot center dot LiH, (H(3)C)(2)HC center dot center dot center dot LiH,and (H(3)C)(3)C center dot center dot center dot LiH complexes was analyzed in term of the geometries, energies, frequency shifts, stabilization energies, charges, and topological parameters. It is shown that (H(3)C)(3)C radical with LiH forms the strongest single-electron lithium bond, followed by (H(3)C)(2)HC radical, then H(3)CH(2)C radical, and H(3)C radical forms the weakest single-electron lithium bond. A positive non-additivity is present among methyl groups. Natural bond orbital and atoms in molecules analyses were used to estimate such conclusions. Furthermore, there are few linear/nonlinear relationships in the system and the interaction mode of single-electron Li-bond is different from the single-electron H-bond and single-electron halogen bond.5、Hydrogen-bonding ability of a methyl groupHydrogen bonds involving the methyl group have been studied by topological analysis of the electron density derived from quantum mechanical geometry-optimized structures of selected molecules/ions. The results indicate that hydrogen-bond formation not only depends on the distance from the methyl group to the proton acceptor, X, but also on the angle CH...X. The species investigated suggest the angle should be bigger than about 100degrees for hydrogen-bond formation.6、Intramolecular hydrogen bonds in ortho-substituted hydroxybenzenes and in 8-susbtituted 1-hydroxynaphthalenes: Can a methyl group be an acceptor of hydrogen bonds? Considering the findings of Fujii et al. showing that the cis isomer of the o-cresol radical cation shows a low-frequency shift of the OH stretching attributed to an intramolecular hydrogen bond with the CH3 group and considering the studies of Knak Jensen et al. concluding that such an O-(HC)-C-... interaction was not possible, the work presented in this article tries to understand if this is a consequence of the nature of the hydrogen bond acceptor (a CH3 group) or of the five-member ring that would be formed as a result of the intramolecular interaction. Thus, we have studied o-cresol, 8-methyl-1-hydroxynaphthalene, 1-hydroxy-1-propene, 1-hydroxy-3-methyl-1,3-butadiene, and their derivatives in which the -CH3 group has been substituted by a -F atom or by an -OH group. Taking into account interaction distances and angles, interaction energies (from isodesmic reactions), and electron density characteristics, we can conclude that, in general, a methyl group cannot behave as a hydrogen bond acceptor. In addition, we found that the formation of intramolecular hydrogen bonds driving to the formation of five-member rings is not favored even in the presence of a good acceptor. Moreover, different methods of evaluating intramolecular interaction energies have been analyzed.6、Hydrogen-bonding interaction of methyl-substituted pyridines with thioacetamide: sterichindrance of methyl groupThe hydrogen-bonding interaction between a series of methyl-substituted pyridines as proton acceptors and thioacetamide as a proton donor in CCl4 has been investigated using near-infrared absorption spectroscopy. The stability of the 1:1 hydrogen-bonded complex increases with the number of methyl groups and depends on the position of methyl groups. The steric hindrance of ortho-methyl groups particularly reduces the stability of complex. The relative stability agrees with the ease of miscibility of pyridines with water for methyl and dimethyl homologs. The calculated proton affinities and the DFT association energies using 6-31+G(d, p) and 6-311 ++G(2d, 2p) basis sets reveal the steric hindrance of ortho-methyl groups. (C) 2001 Elsevier Science B.V. All rights reserved.7、Hydrogen atoms in acetylsalicylic acid (Aspirin): the librating methyl group and probing thepotential well in the hydrogen-bonded dimerThe structure of acetylsalicylic acid (2-(acetoyloxy)benzoic acid; Aspirin) has been studied by variable temperature single crystal neutron diffraction. The usual large torsional librational motion of the terminal methyl group is observed and its temperature dependence analysed using a simple model for the potential. yielding the force constant and barrier height for this motion. In addition, asymmetry of the scattering density of the proton involved in the hydrogen bond forming the carboxylic acid dimer motif is observed at temperatures above 200 K. This asymmetry is discussed in terms of its possible implications for the shape of the hydrogen bonding potential well. (C) 2001 Elsevier Science B.V. All rights reserved. 8、。

Hybrid functionalFrom Wikipedia, the free encyclopediaHybrid functionals are a class of approximations to the exchange–correlation energy functional in density functional theory (DFT) that incorporate a portion of exact exchange from Hartree–Fock theory with exchange and correlation from other sources (ab initio or empirical). The exact exchange energy functional is expressed in terms of the Kohn–Sham orbitals rather than the density, so is termed an implicit density functional. One of the most commonly used versions is B3LYP, which stands for Becke, 3-parameter, Lee-Yang-Parr.Contents1 Origin2 Method2.1 B3LYP2.2 PBE02.3 HSE2.4 Meta hybrid GGA3 ReferencesOriginThe hybrid approach to constructing density functional approximations was introduced by Axel Becke in 1993.[1] Hybridization with Hartree–Fock (exact) exchange provides a simple scheme for improving many molecular properties, such as atomization energies, bond lengths and vibration frequencies, which tend to be poorly described with simple "ab initio" functionals.[2]MethodA hybrid exchange-correlation functional is usually constructed as a linear combinationof the Hartree–Fock exact exchange functional, :,and any number of exchange and correlation explicit density functionals. The parameters determining the weight of each individual functional are typically specified by fitting the functional's predictions to experimental or accurately calculated thermochemical data, although in the case of the "adiabatic connection functionals" the weights can be set a priori.[3]B3LYPFor example, the popular B3LYP (Becke, three-parameter, Lee-Yang-Parr)[4][5] exchange-correlation functional is:where , , and . and are generalized gradientapproximations: the Becke 88 exchange functional[6] and the correlation functional of Lee, Yang and Parr[7] for B3LYP, and is the VWN local-density approximation tothe correlation functional.[8]Contrary to popular belief, B3LYP was not fit to experimental data. The three parameters defining B3LYP have been taken without modification from Becke's original fitting of the analogous B3PW91 functional to a set of atomization energies, ionization potentials, proton affinities, and total atomic energies.[9]PBE0The PBE0 functional[10][11] mixes the PBE exchange energy and Hartree-Fock exchange energy in a set 3 to 1 ratio, along with the full PBE correlation energy:where is the Hartree–Fock exact exchange functional, is the PBE exchange functional, and is the PBE correlation functional.[12]HSEThe HSE (Heyd-Scuseria-Ernzerhof)[13] exchange-correlation functional uses an error function screened Coulomb potential to calculate the exchange portion of the energy in order to improve computational efficiency, especially for metallic systems.where is the mixing parameter and is an adjustable parameter controlling the short-rangeness of the interaction. Standard values of and (usually referred to as HSE06) have been shown to give good results for most of systems. The HSE exchange-correlation functional degenerates to the PBE0 hybrid functional for .is the short range Hartree–Fock exact exchange functional, andare the short and long range components of the PBE exchange functional, andis the PBE [14] correlation functional.Meta hybrid GGAThe M06 suite of functionals,[15][16] are a set of four meta-hybrid GGA and meta-GGA DFT functionals. They are constructed with empirical fitting of their parameters, but constraining to the uniform electron gas.The family includes the functionals M06-L, M06, M06-2X and M06-HF, with a different amount of exact exchange on each one. M06-L is fully local without HF exchange (thus it cannot be considered hybrid), M06 has 27% of HF exchange, M06-2X 54% and M06-HF 100%. The advantages and utilities of each one are:M06-L: Fast, Good for transition metals, inorganic and organometallics.M06: For main group, organometallics, kinetics and non-covalent bonds.M06-2X: Main group, kinetics.M06-HF: Charge transfer TD-DFT, systems where self interaction is pathological.The suite has a very good response under dispersion forces, improving one of the biggest deficiencies in DFT methods. The s6 scaling factor on Grimme's long range dispersion correction is 0.20, 0.25 and 0.06 for M06-L, M06 and M06-2X respectively. References1. ^ A.D. Becke (1993). "A new mixing of Hartree-Fock and local density-functional theories". J.Chem. Phys.98 (2): 1372–1377. Bibcode:1993JChPh..98.1372B(/abs/1993JChPh..98.1372B). doi:10.1063/1.464304(https:///10.1063%2F1.464304).2. ^ John P. Perdew, Matthias Ernzerhof and Kieron Burke (1996). "Rationale for mixing exactexchange with density functional approximations" (/pubs/PEB96.pdf) (PDF). J.Chem. Phys.105 (22): 9982–9985. Bibcode:1996JChPh.105.9982P(/abs/1996JChPh.105.9982P). doi:10.1063/1.472933(https:///10.1063%2F1.472933). Retrieved 2007-05-07.3. ^ Perdew, John P.; Matthias Ernzerhof; Kieron Burke (1996-12-08). "Rationale for mixing exactexchange with density functional approximations"(/content/aip/journal/jcp/105/22/10.1063/1.472933). The Journal ofChemical Physics105 (22): 9982–9985. doi:10.1063/1.472933(https:///10.1063%2F1.472933). ISSN 0021-9606 (https:///issn/0021-9606). Retrieved 2014-09-10.4. ^ K. Kim and K. D. Jordan (1994). "Comparison of Density Functional and MP2 Calculations onthe Water Monomer and Dimer". J. Phys. Chem.98 (40): 10089–10094. doi:10.1021/j100091a024 (https:///10.1021%2Fj100091a024).5. ^ P.J. Stephens, F. J. Devlin, C. F. Chabalowski and M. J. Frisch (1994). "Ab InitioCalculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields". J. Phys. Chem.98 (45): 11623–11627. doi:10.1021/j100096a001(https:///10.1021%2Fj100096a001).6. ^ A. D. Becke (1988). "Density-functional exchange-energy approximation with correctasymptotic behavior" (/abstract/PRA/v38/p3098). Phys. Rev. A38 (6): 3098–3100. Bibcode:1988PhRvA..38.3098B (/abs/1988PhRvA..38.3098B).doi:10.1103/PhysRevA.38.3098 (https:///10.1103%2FPhysRevA.38.3098). PMID 9900728(https:///pubmed/9900728).7. ^ Chengteh Lee, Weitao Yang and Robert G. Parr (1988). "Development of the Colle-Salvetticorrelation-energy formula into a functional of the electron density". Phys. Rev. B37 (2): 785–789. Bibcode:1988PhRvB..37..785L (/abs/1988PhRvB..37..785L).doi:10.1103/PhysRevB.37.785 (https:///10.1103%2FPhysRevB.37.785).8. ^ S. H. Vosko, L. Wilk and M. Nusair (1980). "Accurate spin-dependent electron liquidcorrelation energies for local spin density calculations: a critical analysis". Can. J. Phys.58 (8): 1200–1211. Bibcode:1980CaJPh..58.1200V(/abs/1980CaJPh..58.1200V). doi:10.1139/p80-159(https:///10.1139%2Fp80-159).9. ^ Becke, Axel D. (1993). "Density-functional thermochemistry. III. The role of exactexchange". J. Chem. Phys.98 (7): 5648–5652. Bibcode:1993JChPh..98.5648B(/abs/1993JChPh..98.5648B). doi:10.1063/1.464913(https:///10.1063%2F1.464913).10. ^ Perdew, John P.; Matthias Ernzerhof; Kieron Burke (1996). "Rationale for mixing exactexchange with density functional approximations" (/10.1063/1.472933). The Journal of Chemical Physics105: 9982. doi:10.1063/1.472933(https:///10.1063%2F1.472933). ISSN 0021-9606 (https:///issn/0021-9606).11. ^ Adamo, Carlo; Vincenzo Barone (1999-04-01). "Toward reliable density functional methodswithout adjustable parameters: The PBE0 model"(/resource/1/jcpsa6/v110/i13/p6158_s1). The Journal of Chemical Physics110(13): 6158–6170. doi:10.1063/1.478522 (https:///10.1063%2F1.478522). ISSN 0021-9606(https:///issn/0021-9606). Retrieved 2013-06-21.12. ^ Perdew, John P.; Kieron Burke; Matthias Ernzerhof (1996-10-28). "Generalized GradientApproximation Made Simple" (/doi/10.1103/PhysRevLett.77.3865). Physical Review Letters77 (18): 3865–3868. Bibcode:1996PhRvL..77.3865P(/abs/1996PhRvL..77.3865P). doi:10.1103/PhysRevLett.77.3865(https:///10.1103%2FPhysRevLett.77.3865). PMID 10062328(https:///pubmed/10062328). Retrieved 2011-09-28.13. ^ Jochen Heyd, Gustavo E. Scuseria, and Matthias Ernzerhof (2003). "Hybrid functionals basedon a screened Coulomb potential". J. Chem. Phys.118 (18): 8207. Bibcode:2003JChPh.118.8207H (/abs/2003JChPh.118.8207H). doi:10.1063/1.1564060(https:///10.1063%2F1.1564060).14. ^ Perdew, John P.; Kieron Burke; Matthias Ernzerhof (1996-10-28). "Generalized GradientApproximation Made Simple" (/doi/10.1103/PhysRevLett.77.3865). Physical Review Letters77 (18): 3865–3868. Bibcode:1996PhRvL..77.3865P(/abs/1996PhRvL..77.3865P). doi:10.1103/PhysRevLett.77.3865(https:///10.1103%2FPhysRevLett.77.3865). PMID 10062328(https:///pubmed/10062328). Retrieved 2011-09-28.15. ^ Zhao, Yan; Donald G. Truhlar. Theor. Chem. Account120: 215. doi:10.1007/s00214-007-0310-x(https:///10.1007%2Fs00214-007-0310-x).16. ^ Zhao, Yan; Donald G. Truhlar. J. Phys. Chem.110: 13126. doi:10.1021/jp066479k(https:///10.1021%2Fjp066479k).Retrieved from "/w/index.php?title=Hybrid_functional&oldid=629131474"Categories: Density functional theoryThis page was last modified on 11 October 2014, at 02:39.Text is available under the Creative Commons Attribution-ShareAlike License; additional terms may apply. By using this site, you agree to the Terms of Use and Privacy Policy. Wikipedia® is a registered trademark of the Wikimedia Foundation, Inc., a non-profit organization.。

基础化学研究常用英语单词1.inductive effect诱导效应2.Fehling’s reagent费林试剂3.phase transfer catalysis相转移催化作用4.aliphatic compound脂肪族化合物5.elimination reaction消除反应6.Grignard reagent格利雅试剂7.nuclear magnetic resonance核磁共振8.alkene烯烃9.allyl cation烯丙基正离子10.leaving group离去基团11.optical activity旋光性12.boat confomation船型构象13.silver mirror reaction银镜反应14.Fischer projection菲舍尔投影式15.Kekule structure凯库勒结构式16.Friedel-Crafts reaction傅列德尔-克拉夫茨反应17.Ketone酮18.carboxylic acid羧酸19.carboxylic acid derivative羧酸衍生物20.hydroboration硼氢化反应21.bond oength键长22.bond energy键能23.bond angle键角24.carbohydrate碳水化合物25.carbocation碳正离子26.carbanion碳负离子27.alcohol醇28.Gofmann rule霍夫曼规则29.Aldehyde醛30.Ether醚31.Polymer聚合物32.The Ideal-Gas Equation理想气体状态方程33.Partial Pressures分压34.Real Gases: Deviation from Ideal Behavior真实气体：对理想气体行为的偏离35.The van der Waals Equation范德华方程36.System and Surroundings系统与环境37.State and State Functions状态与状态函数38.Process过程39.Phase相40.The First Law of Thermodynamics热力学第一定律41.Heat and Work热与功42.Endothermic and Exothermic Processes吸热与发热过程43.Enthalpies of Reactions反应热44.Hess’s Law盖斯定律45.Enthalpies of Formation生成焓46.Reaction Rates反应速率47.Reaction Order反应级数48.Rate Constants速率常数49.Activation Energy活化能50.The Arrhenius Equation阿累尼乌斯方程51.Reaction Mechanisms反应机理52.Homogeneous Catalysis均相催化剂53.Heterogeneous Catalysis非均相催化剂54.Enzymes酶55.The Equilibrium Constant平衡常数56.the Direction of Reaction反应方向57.Le Chatelier’s Principle列·沙特列原理58.Spontaneous Processes自发过程59.Entropy (Standard Entropy)熵（标准熵）60.The Second Law of Thermodynamics热力学第二定律61.Entropy Changes熵变62.Standard Free-Energy Changes标准自由能变63.Acid-Bases酸碱64.The Dissociation of Water水离解65.The Proton in Water水合质子66.The pH Scales pH值67.Bronsted-Lowry Acids and Bases Bronsted-Lowry酸和碱68.Proton-Transfer Reactions质子转移反应69.Conjugate Acid-Base Pairs共轭酸碱对70.Relative Strength of Acids and Bases酸碱的相对强度71.Lewis Acids and Bases路易斯酸碱72.Hydrolysis of Metal Ions金属离子的水解73.Buffer Solutions缓冲溶液74.The Common-Ion Effects同离子效应75.Buffer Capacity缓冲容量76.Formation of Complex Ions配离子的形成77.Solubility溶解度78.The Solubility-Product Constant Ksp溶度积常数79.Precipitation and separation of Ions离子的沉淀与分离80.Selective Precipitation of Ions离子的选择沉淀81.Oxidation-Reduction Reactions氧化还原反应82.Oxidation Number氧化数83.Balancing Oxidation-Reduction Equations氧化还原反应方程的配平84.Half-Reaction半反应85.Galvani Cell原电池86.Voltaic Cell伏特电池87.Cell EMF电池电动势88.Standard Electrode Potentials标准电极电势89.Oxidizing and Reducing Agents氧化剂和还原剂90.The Nernst Equation能斯特方程91.Electrolysis电解92.The Wave Behavior of Electrons电子的波动性93.Bohr’s Model of The Hydrogen Atom氢原子的波尔模型94.Line Spectra线光谱95.Quantum Numbers量子数96.Electron Spin电子自旋97.Atomic Orbital原子轨道98.Many-Electron Atoms多电子原子99.Energies of Orbital轨道能量100.The Pauli Exclusion Principle泡林不相容原理101.Electron Configurations电子构型102.The Periodic Table周期表103.Row行104.Group族105.Periodic Properties of the Elements元素的周期律106.Radius of Atoms原子半径107.Ionization Energy电离能108.Electronegativity电负性109.Effective Nuclear Charge有效核电荷110.Electron Affinities亲电性111.Metals金属112.Nonmetals非金属113.Valence Bond Theory价键理论114.Covalence Bond共价键115.Orbital Overlap轨道重叠116.Multiple Bonds重键117.Hybrid Orbital杂化轨道118.Molecular Geometries分子空间构型119.Molecular Orbital分子轨道120.Diatomic Molecules双原子分子121.Bond Length键长122.Bond Order键级123.Bond Angles键角124.Bond Enthalpies键能125.Bond Polarity键矩126.Dipole Moments偶极矩127.Polarity Molecules极性分子128.Polyatomic Molecules多原子分子129.Crystal Structure晶体结构130.Non-Crystal非晶体131.Close Packing of Spheres球密堆积132.Metallic Solids金属晶体133.Metallic Bond金属键134.Alloys合金135.Ionic Solids离子晶体136.Ion-Dipole Forces离子偶极力137.Molecular Forces分子间力138.Intermolecular Forces分子间作用力139.Hydrogen Bonding氢键140.Covalent-Network Solids原子晶体pounds化合物142.Chelates螯合物143.Isomerism异构现象144.Structural Isomerism结构异构145.Stereoisomerism立体异构146.Magnetism磁性147.General Characteristics共性148.s-Block Elements s区元素149.Alkali Metals碱金属150.Alkaline Earth Metals碱土金属151.Hydrides氢化物152.Oxides氧化物153.Peroxides and Superoxides过氧化物和超氧化物154.Hydroxides氢氧化物155.Salts盐156.p-Block Elements p区元素157.Borane硼烷158.Sulfides硫化物159.Halides, Chloride卤化物，氯化物160.The Noble Gases稀有气体161.Noble-Gas Compounds稀有气体化合物162.d-Block elements d区元素163.Transition Metals过渡金属164.Potassium Dichromate重铬酸钾165.Potassium Permanganate高锰酸钾166.Iron Copper Zinc Mercury铁，铜，锌，汞167.f-Block Elements f区元素nthanides镧系元素169.Radioactivity放射性170.Nuclear Chemistry核化学171.Nuclear Fission核裂变172.Nuclear Fusion核聚变173.analytical chemistry分析化学174.qualitative analysis定性分析175.quantitative analysis定量分析176.chemical analysis化学分析177.instrumental analysis仪器分析178.titrimetry滴定分析179.gravimetric analysis重量分析法180.regent试剂181.chromatographic analysis色谱分析182.product产物183.electrochemical analysis电化学分析184.on-line analysis在线分析185.macro analysis常量分析186.characteristic表征187.micro analysis微量分析188.deformation analysis形态分析189.semimicro analysis半微量分析190.systematical error系统误差191.routine analysis常规分析192.random error偶然误差193.arbitration analysis仲裁分析194.gross error过失误差195.normal distribution正态分布196.accuracy准确度197.deviation偏差198.precision精密度199.confidence level置信水平200.confidence interval置信区间201.significant test显著性检验202.significant figure有效数字203.standard solution标准溶液204.titration滴定205.stoichiometric point化学计量点206.end point滴定终点207.titration error滴定误差208.primary standard基准物质209.amount of substance物质的量210.standardization标定211.chemical reaction化学反应212.concentration浓度213.chemical equilibrium化学平衡214.titer滴定度215.proton theory of acid-base酸碱质子理论216.acid-base titration酸碱滴定法217.dissociation constant解离常数218.conjugate acid-base pair共轭酸碱对219.acetic acid乙酸220.hydronium ion水合氢离子221.electrolyte电解质222.ion-product constant of water水的离子积223.ionization电离224.proton condition质子平衡225.zero level零水准226.buffer solution缓冲溶液227.methyl orange甲基橙228.acid-base indicator酸碱指示剂229.phenolphthalein酚酞230.coordination compound配位化合物231.center ion中心离子232.cumulative stability constant累积稳定常数233.alpha coefficient酸效应系数234.overall stability constant总稳定常数235.ligand配位体236.ethylenediamine tetraacetic acid乙二胺四乙酸237.side reaction coefficient副反应系数238.coordination atom配位原子239.coordination number配位数240.lone pair electron孤对电子241.chelate compound螯合物242.metal indicator金属指示剂243.chelating agent螯合剂244.masking掩蔽245.demasking解蔽246.electron电子247.catalysis催化248.oxidation氧化249.catalyst催化剂250.reduction还原251.catalytic reaction催化反应252.reaction rate反应速率253.electrode potential电极电势254.activation energy反应的活化能255.redox couple氧化还原电对256.potassium permanganate高锰酸钾257.iodimetry碘量法258.potassium dichromate重铬酸钾259.cerimetry铈量法260.redox indicator氧化还原指示261.precipitation沉淀反应262.argentimetry银量法263.heterogeneous equilibrium of ions多相离子平衡264.aging陈化265.postprecipitation继沉淀266.coprecipitation共沉淀267.ignition灼烧268.fitration过滤269.decantation倾泻法270.chemical factor化学因数271.spectrophotometry分光光度法272.colorimetry比色分析273.transmittance透光率274.absorptivity吸光率275.calibration curve校正曲线276.standard curve标准曲线277.monochromator单色器278.source光源279.wavelength dispersion色散280.absorption cell吸收池281.detector检测系统282.bathochromic shift红移283.Molar absorptivity摩尔吸光系数284.hypochromic shift紫移285.acetylene乙炔286.ethylene乙烯287.acetylating agent乙酰化剂288.acetic acid乙酸289.adiethyl ether乙醚290.ethyl alcohol乙醇291.acetaldehtde乙醛292.bimolecular elimination双分子消除反应293.bimolecular nucleophilic substitution双分子亲核取代反应294.open chain compound开链族化合物295.molecular orbital theory分子轨道理论296.chiral molecule手性分子297.tautomerism互变异构现象298.reaction mechanism反应历程299.chemical shift化学位移300.Walden inversio瓦尔登反转301.Enantiomorph对映体302.addition rea ction加成反应303.dextro-右旋304.levo-左旋305.stereochemistry立体化学306.stereo isomer立体异构体307.Lucas reagent卢卡斯试剂308.covalent bond共价键309.conjugated diene共轭二烯烃310.conjugated double bond共轭双键311.conjugated system共轭体系312.conjugated effect共轭效应313.isomer同分异构体314.isomerism同分异构现象anic chemistry有机化学316.hybridization杂化317.hybrid orbital杂化轨道318.heterocyclic compound杂环化合物319.peroxide effect过氧化物效应320.valence bond theory价键理论321.sequence rule次序规则322.electron-attracting grou p吸电子基323.Huckel rule休克尔规则324.Hinsberg test兴斯堡试验325.infrared spectrum红外光谱326.Michael reacton麦克尔反应327.halogenated hydrocarbon卤代烃328.haloform reaction卤仿反应329.systematic nomenclatur系统命名法330.Newman projection纽曼投影式331.aromatic compound芳香族化合物332.aromatic character芳香性r333.Claisen condensation reaction克莱森酯缩合反应334.Claisen rearrangement克莱森重排335.Diels-Alder reation狄尔斯-阿尔得反应336.Clemmensen reduction克莱门森还原337.Cannizzaro reaction坎尼扎罗反应338.positional isomers位置异构体339.unimolecular elimination reaction单分子消除反应340.unimolecular nucleophilic substitution单分子亲核取代反应341.benzene苯342.functional grou官能团343.configuration构型344.conformation构象345.confomational isome构象异构体346.electrophilic addition亲电加成347.electrophilic reagent亲电试剂348.nucleophilic addition亲核加成349.nucleophilic reagent亲核试剂350.nucleophilic substitution reaction亲核取代反应351.active intermediate活性中间体352.Saytzeff rule查依采夫规则353.cis-trans isomerism顺反异构。

5-羟甲基胞嘧啶pKa值的理论研究靳玲侠;闵锁田;王志银;赵梦婷;任宏江【摘要】采用两种不同动力学循环方案,在B3LYP/6-311++G(d,p)+ZPE和B3 LYP/aug-cc-pVTZ//B3LYP/6-311++G(d,p)+ZPE水平上,同时考虑PCM和CPCM模型对5-羟甲基胞嘧啶(5-HMeCyt)中N3、N4、O2不同位点质子化的pKa值进行计算研究.结果表明:采用经验值法,5-HMeCyt中N3位置质子化的pKa 值最大;采用质子交换法,以N3质子化的胞嘧啶为参考酸,发现CPCM模型计算结果对计算方法的依赖性较大.【期刊名称】《西安文理学院学报（自然科学版）》【年(卷),期】2016(019)004【总页数】4页(P53-56)【关键词】B3LYP;5-甲基胞嘧啶;胞嘧啶;5-羟甲基胞嘧啶【作者】靳玲侠;闵锁田;王志银;赵梦婷;任宏江【作者单位】陕西理工学院化学与环境科学学院,陕西汉中723001;陕西理工学院化学与环境科学学院,陕西汉中723001;陕西理工学院化学与环境科学学院,陕西汉中723001;陕西理工学院化学与环境科学学院,陕西汉中723001;西安文理学院化学工程学院,西安710065【正文语种】中文【中图分类】O6415-羟甲基胞嘧啶(5-HMeCyt)可能是一个重要的表观遗传学标记，也可能是5-甲基胞嘧啶(5-MeCyt)去甲基向胞嘧啶(Cyt)转化的中间产物.已有文献报道，pKa值对氢原子转移、质子交换、电子转移等反应机制的阐明尤为重要[1-4].Arnott等[5]实验发现在一定pH值下，胞嘧啶的N3位质子可转移至鸟嘌呤.同时，胞嘧啶的碱基序列对pH值会产生一定影响.因此，可通过pKa值控制碱基配对的最佳条件.另外，在酸性介质中，Cyt存在3个可能的质子化位置，分别为N3、O2和N4.综合文献报道[6-7]，Cyt在酸性条件下形成6个质子化异构体，用滴定方法较难准确测量有机物具体位点的pKa值.因此采用理论与计算化学估算嘧啶碱基的pKa 值对于理解以质子转移为基础的化学物质和生物进程具有非常重要的意义.在实验方面，Floria′n等人在研究胞嘧啶质子化异构体红外光谱时发现，胞嘧啶的N3，N4，O2位置上均可发生质子化反应，同时发现N3和O2质子化异构体较其它异构体稳定[8].Saenger等人通过实验检测到胞嘧啶的pKa值为4.5[9-10].由于胞嘧啶质子化位置的复杂性且部分异构体的不稳定性，导致实验难于准确检测不稳定异构体的pKa值.在理论研究方面，Moser等人[11]采用密度泛函理论方法得出胞嘧啶的pKa值为6.29～6.98，并预测甲基化对胞嘧啶pKa值的影响，而George等采用Poisson-Boltzmann方法对胞嘧啶在第三螺旋结构的N3位置pKa值进了计算，得出N3质子化胞嘧啶的pKa值为4.3[12]，与实验值极为接近(4.5)，5-HMeCyt是一种重要的表观遗传修饰，可能与去甲基化过程有关，但其作用机制仍不明确.鉴于此，本文将系统考察5-HMeCyt不同位点质子化的pKa值(图1)，同时探讨PCM和CPCM对pKa值的影响，解决质子化位置是否起显著催化作用.为比较计算方法对计算结果的影响，本文选用B3LYP/6-311++G(d,p)+ZPE和B3LYP/aug-cc-pVTZ//B3LYP/6-31G(d,p)+ZPE两种计算方法[13-14]，并且使用两种循环方案分别对5-HMeCyt不同位点质子化的pKa值进行计算.以气相分子作为研究对象，应用Gaussian03程序包[15]，采用密度泛函理论B3LYP方法对5-HMeCyt及其质子化异构体的初始几何构型进行优化和能量计算，并采用频率进行验证，以确定其最稳定的异构体结构.同时考察CPM和CPCM模型对5-HMeCyt的质子化异构体pKa值的影响，对各异构体的溶剂化自由能进行了计算[16].1.1 经验值法[17]本文分别采用经验值法(Scheme 1)和质子交换法(Scheme 2)计算水溶液中5-HMeCyt不同位点质子化的pKa值.需要计算的量有5-HMeCyt及其质子化异构体的气相吉布斯自由能；溶剂化自由能；热力学循环方案如Scheme3和Scheme4所示.所选用的Gg(H+)及ΔGs(H+)值分别为经验参数-6.28和-265.9kcal/mol.5-HMeCyt自由能在水溶液中的变化值ΔGaq由式(1)得到，pKa 值由(2)式得到.计算结果见表1中pKa1，其中绝对温度T为298.15K，气体常数R为8.314J/kmol-1.Scheme1 经验值法:↑-ΔGs(C5H8N3O+)↓ΔGs(C5H7N3O2)↓ΔGs(H+)Scheme2 质子交换法:↑-ΔGs(C5H8N3O+)↑-ΔGs(C4H5N3O)↓ΔGs(C5H7N3O2)↓ΔGs(C4H6N3O+) Scheme3采用经验值法计算5-HMeCyt质子化异构体的pKa值:Scheme4采用质子交换法计算5-HMeCyt质子化异构体的pKa值:1.2 质子交换法[18]质子交换法依据相同点阵反应，与经验值法相比这种方法的不同在于将质子转移给参考酸，因此不需要Gg(H+)ΔGs(H+)的实验值，而需要考虑所选参考酸pKa实验值的精确性.所得结果的准确性与参选酸结构选择有关.本文以胞嘧啶N3位质子化异构体的pKa值作为参考，计算5-HMeCytN3位质子化异构体的pKa值.需要计算的量有5-HMeCyt及其N3位质子化异构体的溶剂化能气相中吉布斯自由能Gg(C5H7N3O)Gg(C5H7N3O+)、参考酸胞嘧啶及其N3位质子化异构体溶剂化能ΔGs(C4H5N3O)ΔGs(C4H6N3O+)、气相中吉布斯自由能Gg(C4H5N3O)Gg(C4H6N3O+).目标酸将质子转移到参考酸时自由能的变化值ΔGaq计算方法如式(3)所示，pKa值的计算如式(4).参考酸胞嘧啶N3位质子化异构体的pKa值为4.5，5-HMeCytN3位质子化异构体的计算结果如表1所示. 注:aCPCM and PCM,B3LYP/6-311++G(d,p)+ZPE；SP-CPCM and SP-PCM,B3LYP/aug-cc-pVTZ//B3LYP/6-31G(d,p)+ZPE.本文利用上述两种热力学循环方法计算出质子化5-HMeCyt在水溶液中的pKa值. 比较经验值法采用不同模型计算出5-HMeCyt不同位点质子化异构体的pKa值，发现不同位点质子化异构体的pKa值由N4、O2、N3依次增大，说明5-HMeCyt不同位点质子化异构体的pKa值存在显著差别.在PCM模型下，5-HMeCyt对计算方法的依赖较小.在CPCM模型下采用B3LYP/6-311++G(d,p)+ZPE与B3LYP/aug-cc-pVTZ方法计算的结果偏差较大.采用质子交换法运用不同计算方法对5-HMeCyt的N3位质子化异构体pKa值的计算结果表明，在相同计算方法下采用CPCM和PCM模型计算结果存在较大偏差.本文通过密度泛函理论、溶剂化模型和两种热力学循环方案对5-HMeCyt不同位点的pKa值进行了详细计算研究，得出以下结论：(1)5-HMeCyt不同位点的pKa 值具有显著差别；(2)在PCM模型下5-HMeCyt不同位点pKa值对计算方法的依赖性较小，而CPCM模型对计算方法依赖性较大.【相关文献】[1] LATASHA M S,GALINA M C.Theoretical study of gas phase tautom erization rea ctions for the ground and first excited electronic states of adenine[J].J Phys.Chem.A,2002,106：4251-4256.[2] HAYATSU,H.Bisulfite modification of cytosine and 5-methylcytosine as used in epigenetic studies[J].Genes and Environment，2006,28：1-8.[3] HAYATSU H.Discovery of bisulfite-mediated cytosine conversion to uracil,the key reaction for DNA methylation analysis —A personal account[J].Proceedings of the Japan Academy,Series B，2008,84(8):321-330.[4] HUANG Y,PASTOR W A,SHEN Y,et al.The behaviour of 5-hydroxymethylcytosine in bisulfite sequencing[J] .Plosone，2010,5(1)：8888.[5] MOTORIN Y,LYKO F,HELM M.5-Methylcytosine in RNA：detection,enzymatic formation and biological functions[J].Nucleic Acids Research，2010,38 (5)：1415-1430.[6] FLORIN J,BAUMRUK V,LESZCZYSKI J.IR and Raman Spectra,Tautomeric stabilities,and scaled quantum mechanical force fields of protonatedcytosine[J].J.Phys.Chem,1996,100(13)：5578-5589.[7] PURRELLO R,MOLINA M,WANG Y，et al.Keto-iminol tautomerism of protonated cytidine monophosphate characterized by ultraviolet resonance raman spectroscopy：implications of C+ iminol tautomer for base mispairing[J].J.Am.Chem.Soc.,1993,115(2)：760-767.[8] CHEN Z Q,ZHANG C H,KIM C K,et al.Quantum mechanics study and monte carlo simulation on the hydrolytic deamination of 5-methylcytosineglycol[J].J.Phys.Chem,2011,13：6471-6483.[9] LABET V,MORELL C,CADET J,et al.A.Proton catalyzed hydrolytic deamination of cytosine：a computational study[J].Theor Chem Acc,2008,120(4-6):429-435.[10]LABET V,MORELL C,CADET J,et al.Hydrolytic deamination of 5-methylcytosine in protic medium：a theoretical study[J].J.Phys.Chem.A,2009,113 (11)：2524-2533.[11]RANGE K, LóPEZ C S, MOSER A, et al. Multilevel and density functional electronic structure calculations of proton affinities and gas-phase basicities involved in biological phosphoryl transfer[J]. J. Phys. Chem. A, 2006, 110(2): 791-797.[12]SAENGER W.Principles of Nucleic Acid Structure[M].New York：Springer Verlag,1984.[13]BECKE A D.Density functional thermochemistry.III.The role of exactexchange[J].J.Chem.Phys.1993,98：5648-5652.[14]LEE C,YANG W,PARR R G.Development of the colic-salvetti correlation-energy formula into a functional of the electron density[J].Phys.Rev.B.，1988,37：785-789.[15]FRISCH M J,SCHLEGEL H B,SCUSERIA G E,et al.Gaussian 03，Revision 02[S].Wallingford CT,Gaussian,Inc，2004.[16]MIERTUŜ S,TOMASI J.Approximate evaluations of the electrostatic free energy andinternal energy changes in solution processes[J].Chem.Phys, 1982,65(2)：239-245. 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Substance液-液体系专论 Discussion on Liquid-Liquid System配位化学进展 Progress in Coordination Chemistry卟啉酞箐化学 Chemistry of Porphyrine and Phthalocyanine无机材料及物理性质 Inorganic Materials and Their Physical Properties物理无机化学 Physical Inorganic Chemistry相平衡 Phase Equilibrium生物化学的应用 Application of Biologic Chemistry生物无机化学 Bio-Inorganic Chemistry绿色化学 Green Chemistry金属有机化合物在均相催化中的应用 Applied Homogeneous Catalysis with Organometallic Compounds功能性食品化学 Functionalized FoodChemistry无机药物化学 Inorganic Pharmaceutical Chemistry电极过程动力学 Kinetics on ElectrodeProcess电化学研究方法 Electrochemical Research Methods生物物理化学 Biological Physical Chemistry波谱与现代检测技术 Spectroscopy and Modern Testing Technology理论有机化学 theoretical Organic Chemistry合成化学 Synthesis Chemistry有机合成新方法 New Methods for Organic Synthesis生物有机化学 Bio-organic Chemistry药物化学 Pharmaceutical Chemistry金属有机化学 Organometallic Chemistry金属-碳多重键化合物及其应用 Compounds with Metal-Carbon multiple bonds and Their Applications分子构效与模拟 Molecular Structure-Activity and Simulation过程装置数值计算 Data Calculation ofProcess Devices石油化工典型设备 Common Equipmentof Petrochemical Industry化工流态化工程 Fluidization in Chemical Industry化工装置模拟与优化 Analogue and Optimization of Chemical Devices化工分离工程 Separation Engineering化工系统与优化 Chemical System andOptimization高等化工热力学 Advanced Chemical Engineering and Thermodynamics超临界流体技术及应用 Super CraticalLiguid Technegues and Applications膜分离技术 Membrane Separation T echnegues溶剂萃取原理和应用 Theory and Appli cation of Solvent Extraction树脂吸附理论 Theory of Resin Adso rption中药材化学 Chemistry of Chinese Me dicine生物资源有效成分分析与鉴定 Analysis and Detection of Bio-materials相平衡理论与应用 Theory and Applic ation of Phase Equilibrium计算机在化学工程中的应用 Application of Computer in Chemical Engineerin g微乳液和高分子溶液 Micro-emulsion a nd High Molecular Solution传递过程 Transmision Process反应工程分析 Reaction Engineering A nalysis腐蚀电化学原理与应用 Principle and A pplication of Corrosion Electrochem istry腐蚀电化学测试方法与应用 Measureme nt Method and Application of Corro sion Electrochemistry耐蚀表面工程 Surface Techniques of Anti-corrosion缓蚀剂技术 Inhabitor Techniques 腐蚀失效分析 Analysis of Corrosion Destroy材料表面研究方法 Method of Studyin g Material Surfacc分离与纯化技术 Separation and Purification Technology现代精细有机合成 Modern Fine Organic Synthesis化学工艺与设备 Chemical Technologyand Apparatuas功能材料概论 Functional Materials Conspectus油田化学 Oilfield Chemistry精细化学品研究 Study of Fine Chemicals催化剂合成与应用 Synthesis and Application of Catalyzer低维材料制备 Preparation of Low-Dimension Materials手性药物化学 Symmetrical Pharmaceutical Chemistry光敏高分子材料化学 Photosensitive Polymer Materials Chemistry纳米材料制备与表征 Preparation andCharacterization of Nanostructuredmaterials溶胶凝胶化学 Sol-gel Chemistry纳米材料化学进展 Proceeding of Nano-materials Chemistry●化学常用词汇汉英对照表1●氨ammonia氨基酸amino acid铵盐ammonium salt饱和链烃saturated aliphatichydrocarbon苯benzene变性denaturation不饱和烃unsaturatedhydrocarbon超导材料superconductivematerial臭氧ozone醇alcohol次氯酸钾potassiumhypochlorite醋酸钠sodium acetate蛋白质protein氮族元素nitrogen groupelement碘化钾potassium iodide碘化钠sodium iodide电化学腐蚀electrochemicalcorrosion电解质electrolyte电离平衡ionizationequilibrium电子云electron cloud淀粉starch淀粉碘化钾试纸starchpotassium iodide paper二氧化氮nitrogen dioxide二氧化硅silicon dioxide二氧化硫sulphur dioxide二氧化锰manganese dioxide芳香烃arene放热反应exothermic reaction非极性分子non-polar molecule非极性键non-polar bond肥皂soap分馏fractional distillation酚phenol复合材料composite干电池dry cell干馏dry distillation甘油glycerol高分子化合物polymer共价键covalent bond官能团functional group光化学烟雾photochemical fog过氧化氢hydrogen peroxide合成材料synthetic material合成纤维synthetic fiber合成橡胶synthetic rubber核电荷数nuclear charge number核素nuclide化学电源chemical powersource化学反应速率chemical reactionrate化学键chemical bond化学平衡chemical equilibrium 还原剂reducing agent磺化反应sulfonation reaction 霍尔槽 Hull Cell极性分子polar molecule极性键polar bond加成反应addition reaction加聚反应addition polymerization甲烷methane碱金属alkali metal碱石灰soda lime结构式structural formula聚合反应po1ymerization可逆反应reversible reaction空气污染指数air pollution index勒夏特列原理Le Chatelier's principle离子反应ionic reaction离子方程式ionic equation离子键ionic bond锂电池lithium cell两性氢氧化物amphoteric hydroxide两性氧化物amphoteric oxide裂化cracking裂解pyrolysis硫氰化钾potassium thiocyanate硫酸钠sodium sulphide氯化铵ammonium chloride氯化钡barium chloride氯化钾potassium chloride氯化铝aluminium chloride氯化镁magnesium chloride氯化氢hydrogen chloride氯化铁iron (III) chloride氯水chlorine water麦芽糖maltose煤coal酶enzyme摩尔mole摩尔质量molar mass品红magenta或fuchsine葡萄糖glucose气体摩尔体积molar volume of gas铅蓄电池lead storage battery强电解质strong electrolyte氢氟酸hydrogen chloride氢氧化铝aluminium hydroxide取代反应substitutionreaction醛aldehyde炔烃alkyne燃料电池fuel cell弱电解质weak electrolyte石油Petroleum水解反应hydrolysis reaction四氯化碳carbontetrachloride塑料plastic塑料的降解plasticdegradation塑料的老化plastic ageing酸碱中和滴定acid-baseneutralization titration酸雨acid rain羧酸carboxylic acid碳酸钠 sodium carbonate碳酸氢铵 ammonium bicarbonate碳酸氢钠 sodium bicarbonate糖类 carbohydrate烃 hydrocarbon烃的衍生物 derivative ofhydrocarbon烃基 hydrocarbonyl同分异构体 isomer同素异形体 allotrope同位素 isotope同系物 homo1og涂料 coating烷烃 alkane物质的量amount of substance物质的量浓度 amount-of-substanceconcentration of B烯烃 alkene洗涤剂 detergent纤维素 cellulose相对分子质量 relative molecularmass相对原子质量relative atomic mass消去反应 elimination reaction硝化反应 nitratlon reaction硝酸钡 barium nitrate硝酸银silver nitrate溴的四氯化碳溶液 solution ofbromine in carbon tetrachloride溴化钠 sodium bromide溴水bromine water溴水 bromine water盐类的水解hydrolysis of salts盐析salting-out焰色反应 flame test氧化剂oxidizing agent氧化铝 aluminium oxide氧化铁iron (III) oxide乙醇ethanol乙醛 ethana1乙炔 ethyne乙酸ethanoic acid乙酸乙酯 ethyl acetate乙烯ethene银镜反应silver mirror reaction硬脂酸stearic acid油脂oils and fats有机化合物 organic compound元素周期表 periodic table ofelements元素周期律 periodic law ofelements原电池 primary battery原子序数 atomic number皂化反应 saponification粘合剂 adhesive蔗糖 sucrose指示剂 Indicator酯 ester酯化反应 esterification周期period族group（主族：main group）Bunsen burner 本生灯product 化学反应产物flask 烧瓶apparatus 设备PH indicator PH值指示剂,氢离子(浓度的)负指数指示剂matrass 卵形瓶litmus 石蕊litmus paper 石蕊试纸graduate, graduated flask 量筒,量杯reagent 试剂test tube 试管burette 滴定管retort 曲颈甑still 蒸馏釜cupel 烤钵crucible pot, melting pot 坩埚pipette 吸液管filter 滤管stirring rod 搅拌棒element 元素body 物体compound 化合物atom 原子gram atom 克原子atomic weight 原子量atomic number 原子数atomic mass 原子质量molecule 分子electrolyte 电解质ion 离子anion 阴离子cation 阳离子electron 电子isotope 同位素isomer 同分异物现象polymer 聚合物symbol 复合radical 基structural formula 分子式valence, valency 价monovalent 单价bivalent 二价halogen 成盐元素bond 原子的聚合mixture 混合combination 合成作用compound 合成物alloy 合金organic chemistry 有机化学inorganic chemistry 无机化学derivative 衍生物series 系列acid 酸hydrochloric acid 盐酸sulphuric acid 硫酸nitric acid 硝酸aqua fortis 王水fatty acid 脂肪酸organic acid 有机酸 hydrosulphuric acid 氢硫酸hydrogen sulfide 氢化硫alkali 碱,强碱ammonia 氨base 碱hydrate 水合物hydroxide 氢氧化物,羟化物hydracid 氢酸hydrocarbon 碳氢化合物,羟anhydride 酐alkaloid 生物碱aldehyde 醛oxide 氧化物phosphate 磷酸盐acetate 醋酸盐methane 甲烷,沼气butane 丁烷salt 盐potassium carbonate 碳酸钾soda 苏打sodium carbonate 碳酸钠caustic potash 苛性钾caustic soda 苛性钠ester 酯gel 凝胶体analysis 分解fractionation 分馏endothermic reaction 吸热反应exothermic reaction 放热反应precipitation 沉淀to precipitate 沉淀to distil, to distill 蒸馏distillation 蒸馏to calcine 煅烧to oxidize 氧化alkalinization 碱化to oxygenate, to oxidize 脱氧,氧化to neutralize 中和to hydrogenate 氢化to hydrate 水合,水化to dehydrate 脱水fermentation 发酵solution 溶解combustion 燃烧fusion, melting 熔解alkalinity 碱性isomerism, isomery 同分异物现象hydrolysis 水解electrolysis 电解electrode 电极anode 阳极,正极cathode 阴极,负极catalyst 催化剂catalysis 催化作用oxidization, oxidation 氧化reducer 还原剂dissolution 分解synthesis 合成reversible 可逆的1. The Ideal-Gas Equation 理想气体状态方程2. Partial Pressures 分压3. Real Gases: Deviation from IdealBehavior 真实气体：对理想气体行为的偏离4. The van der Waals Equation 范德华方程5. System and Surroundings 系统与环境6. State and State Functions 状态与状态函数7. Process 过程8. Phase 相9. The First Law of Thermodynamics热力学第一定律10. Heat and Work 热与功11. Endothermic and ExothermicProcesses 吸热与发热过程12. Enthalpies of Reactions 反应热13. Hess’s Law 盖斯定律14. Enthalpies of Formation 生成焓15. Reaction Rates 反应速率16. Reaction Order 反应级数17. Rate Constants 速率常数18. Activation Energy 活化能19. The Arrhenius Equation 阿累尼乌斯方程20. Reaction Mechanisms 反应机理21. Homogeneous Catalysis 均相催化剂22. Heterogeneous Catalysis 非均相催化剂23. Enzymes 酶24. The Equilibrium Constant 平衡常数25. the Direction of Reaction 反应方向26. Le Chatelier’s Principle 列·沙特列原理27. Effects of Volume, Pressure, Temperature Changes and Catalysts i. 体积，压力，温度变化以及催化剂的影响28. Spontaneous Processes 自发过程29. Entropy (Standard Entropy) 熵（标准熵）30. The Second Law of Thermodynamics 热力学第二定律31. Entropy Changes 熵变32. Standard Free-Energy Changes 标准自由能变33. Acid-Bases 酸碱34. The Dissociation of Water 水离解35. The Proton in Water 水合质子36. The pH Scales pH值37. Bronsted-Lowry Acids and Bases Bronsted-Lowry 酸和碱38. Proton-Transfer Reactions 质子转移反应39. Conjugate Acid-Base Pairs 共轭酸碱对40. Relative Strength of Acids and Bases 酸碱的相对强度41. Lewis Acids and Bases 路易斯酸碱42. Hydrolysis of Metal Ions 金属离子的水解43. Buffer Solutions 缓冲溶液44. The Common-Ion Effects 同离子效应45. Buffer Capacity 缓冲容量46. Formation of Complex Ions 配离子的形成47. Solubility 溶解度48. The Solubility-Product ConstantKsp 溶度积常数49. Precipitation and separation ofIons 离子的沉淀与分离50. Selective Precipitation of Ions 离子的选择沉淀51. Oxidation-Reduction Reactions 氧化还原反应52. Oxidation Number 氧化数53. Balancing Oxidation-ReductionEquations 氧化还原反应方程的配平54. Half-Reaction 半反应55. Galvani Cell 原电池56. Voltaic Cell 伏特电池57. Cell EMF 电池电动势58. Standard Electrode Potentials 标准电极电势59. Oxidizing and Reducing Agents 氧化剂和还原剂60. The Nernst Equation 能斯特方程61. Electrolysis 电解62. The Wave Behavior of Electrons电子的波动性63. Bohr’s Model of The HydrogenAtom 氢原子的波尔模型64. Line Spectra 线光谱65. Quantum Numbers 量子数66. Electron Spin 电子自旋67. Atomic Orbital 原子轨道68. The s (p, d, f) Orbital s（p，d，f）轨道69. Many-Electron Atoms 多电子原子70. Energies of Orbital 轨道能量71. The Pauli Exclusion Principle 泡林不相容原理72. Electron Configurations 电子构型73. The Periodic Table 周期表74. Row 行75. Group 族76. Isotopes, Atomic Numbers, andMass Numbers 同位素，原子数，质量数77. Periodic Properties of theElements 元素的周期律78. Radius of Atoms 原子半径79. Ionization Energy 电离能80. Electronegativity 电负性81. Effective Nuclear Charge 有效核电荷82. Electron Affinities 亲电性83. Metals 金属84. Nonmetals 非金属85. Valence Bond Theory 价键理论86. Covalence Bond 共价键87. Orbital Overlap 轨道重叠88. Multiple Bonds 重键89. Hybrid Orbital 杂化轨道90. The VSEPR Model 价层电子对互斥理论91. Molecular Geometries 分子空间构型92. Molecular Orbital 分子轨道93. Diatomic Molecules 双原子分子94. Bond Length 键长95. Bond Order 键级96. Bond Angles 键角97. Bond Enthalpies 键能98. Bond Polarity 键矩99. Dipole Moments 偶极矩100. Polarity Molecules 极性分子101. Polyatomic Molecules 多原子分子102. Crystal Structure 晶体结构103. Non-Crystal 非晶体104. Close Packing of Spheres 球密堆积105. Metallic Solids 金属晶体106. Metallic Bond 金属键107. Alloys 合金108. Ionic Solids 离子晶体109. Ion-Dipole Forces 离子偶极力110. Molecular Forces 分子间力111. Intermolecular Forces 分子间作用力112. Hydrogen Bonding 氢键113. Covalent-Network Solids 原子晶体114. Compounds 化合物115. The Nomenclature, Composition and Structure of Complexes 配合物的命名，组成和结构116. Charges, Coordination Numbers,and Geometries 电荷数、配位数、及几何构型117. Chelates 螯合物118. Isomerism 异构现象119. Structural Isomerism 结构异构120. Stereoisomerism 立体异构121. Magnetism 磁性122. Electron Configurations inOctahedral Complexes 八面体构型配合物的电子分布123. Tetrahedral and Square-planarComplexes 四面体和平面四边形配合物124. General Characteristics 共性125. s-Block Elements s区元素126. Alkali Metals 碱金属127. Alkaline Earth Metals 碱土金属128. Hydrides 氢化物129. Oxides 氧化物130. Peroxides and Superoxides 过氧化物和超氧化物131. Hydroxides 氢氧化物132. Salts 盐133. p-Block Elements p区元素134. Boron Group (Boron, Aluminium,Gallium, Indium, Thallium) 硼族（硼，铝，镓，铟，铊）135. Borane 硼烷136. Carbon Group (Carbon, Silicon,Germanium, Tin, Lead) 碳族（碳，硅，锗，锡，铅）137. Graphite, Carbon Monoxide,Carbon Dioxide 石墨，一氧化碳，二氧化碳138. Carbonic Acid, Carbonates andCarbides 碳酸，碳酸盐，碳化物139. Occurrence and Preparation ofSilicon 硅的存在和制备140. Silicic Acid，Silicates 硅酸，硅酸盐141. Nitrogen Group (Phosphorus,Arsenic, Antimony, and Bismuth) 氮族（磷，砷，锑，铋）142. Ammonia, Nitric Acid, PhosphoricAcid 氨，硝酸，磷酸143. Phosphorates, phosphorusHalides 磷酸盐，卤化磷144. Oxygen Group (Oxygen, Sulfur,Selenium, and Tellurium) 氧族元素（氧，硫，硒，碲）145. Ozone, Hydrogen Peroxide 臭氧，过氧化氢146. Sulfides 硫化物147. Halogens (Fluorine, Chlorine,Bromine, Iodine) 卤素（氟，氯，溴，碘）148. Halides, Chloride 卤化物，氯化物149. The Noble Gases 稀有气体150. Noble-Gas Compounds 稀有气体化合物151. d-Block elements d区元素152. Transition Metals 过渡金属153. Potassium Dichromate 重铬酸钾154. Potassium Permanganate 高锰酸钾155. Iron Copper Zinc Mercury 铁，铜，锌，汞156. f-Block Elements f区元素157. Lanthanides 镧系元素158. Radioactivity 放射性159. Nuclear Chemistry 核化学160. Nuclear Fission 核裂变161. Nuclear Fusion 核聚变162. analytical chemistry 分析化学163. qualitative analysis 定性分析164. quantitative analysis 定量分析165. chemical analysis 化学分析166. instrumental analysis 仪器分析167. titrimetry 滴定分析168. gravimetric analysis 重量分析法169. regent 试剂170. chromatographic analysis 色谱分析171. product 产物172. electrochemical analysis 电化学分析173. on-line analysis 在线分析174. macro analysis 常量分析175. characteristic 表征176. micro analysis 微量分析177. deformation analysis 形态分析178. semimicro analysis 半微量分析179. systematical error 系统误差180. routine analysis 常规分析181. random error 偶然误差182. arbitration analysis 仲裁分析183. gross error 过失误差184. normal distribution 正态分布185. accuracy 准确度186. deviation 偏差187. precision精密度188. relative standard deviation相对标准偏差（RSD）189. coefficient variation变异系数（CV）190. confidence level置信水平191. confidence interval置信区间192. significant test显著性检验193. significant figure有效数字194. standard solution标准溶液195. titration滴定196. stoichiometric point化学计量点197. end point滴定终点198. titration error滴定误差199. primary standard基准物质200. amount of substance物质的量201. standardization标定202. chemical reaction化学反应203. concentration浓度204. chemical equilibrium化学平衡205. titer滴定度206. general equation for a chemicalreaction化学反应的通式207. proton theory of acid-base酸碱质子理论208. acid-base titration酸碱滴定法209. dissociation constant解离常数210. conjugate acid-base pair共轭酸碱对211. acetic acid乙酸212. hydronium ion水合氢离子213. electrolyte电解质214. ion-product constant of water水的离子积215. ionization电离216. proton condition质子平衡217. zero level零水准218. buffer solution缓冲溶液219. methyl orange甲基橙220. acid-base indicator酸碱指示剂221. phenolphthalein酚酞222. coordination compound配位化合物223. center ion中心离子224. cumulative stability constant累积稳定常数225. alpha coefficient酸效应系数226. overall stability constant总稳定常数227. ligand配位体228. ethylenediamine tetraacetic acid 乙二胺四乙酸229. side reaction coefficient副反应系数230. coordination atom配位原子231. coordination number配位数232. lone pair electron孤对电子233. chelate compound螯合物234. metal indicator金属指示剂235. chelating agent螯合剂236. masking 掩蔽237. demasking解蔽238. electron电子239. catalysis催化240. oxidation氧化241. catalyst催化剂242. reduction还原243. catalytic reaction催化反应244. reaction rate反应速率245. electrode potential电极电势246. activation energy 反应的活化能247. redox couple 氧化还原电对248. potassium permanganate 高锰酸钾249. iodimetry碘量法250. potassium dichromate 重铬酸钾251. cerimetry 铈量法252. redox indicator 氧化还原指示253. oxygen consuming 耗氧量（OC）254. chemical oxygen demanded 化学需氧量(COD)255. dissolved oxygen 溶解氧(DO)256. precipitation 沉淀反应257. argentimetry 银量法258. heterogeneous equilibrium of ions多相离子平衡259. aging 陈化260. postprecipitation 继沉淀261. coprecipitation 共沉淀262. ignition 灼烧263. fitration 过滤264. decantation 倾泻法265. chemical factor 化学因数266. spectrophotometry 分光光度法267. colorimetry 比色分析268. transmittance 透光率269. absorptivity 吸光率270. calibration curve 校正曲线271. standard curve 标准曲线272. monochromator 单色器273. source 光源274. wavelength dispersion 色散275. absorption cell吸收池276. detector 检测系统277. bathochromic shift 红移278. Molar absorptivity 摩尔吸光系数279. hypochromic shift 紫移280. acetylene 乙炔281. ethylene 乙烯282. acetylating agent 乙酰化剂283. acetic acid 乙酸284. adiethyl ether 乙醚285. ethyl alcohol 乙醇286. acetaldehtde 乙醛287. β-dicarbontl compound β–二羰基化合物288. bimolecular elimination 双分子消除反应289. bimolecular nucleophilic substitution 双分子亲核取代反应290. open chain compound 开链族化合物291. molecular orbital theory 分子轨道理论292. chiral molecule 手性分子293. tautomerism 互变异构现象294. reaction mechanism 反应历程295. chemical shift 化学位移296. Walden inversio 瓦尔登反转n 297. Enantiomorph 对映体298. addition rea ction 加成反应299. dextro- 右旋300. levo- 左旋301. stereochemistry 立体化学302. stereo isomer 立体异构体303. Lucas reagent 卢卡斯试剂304. covalent bond 共价键305. conjugated diene 共轭二烯烃306. conjugated double bond 共轭双键307. conjugated system 共轭体系308. conjugated effect 共轭效应309. isomer 同分异构体310. isomerism 同分异构现象311. organic chemistry 有机化学312. hybridization 杂化313. hybrid orbital 杂化轨道314. heterocyclic compound 杂环化合物315. peroxide effect 过氧化物效应t316. valence bond theory 价键理论317. sequence rule 次序规则318. electron-attracting grou p 吸电子基319. Huckel rule 休克尔规则320. Hinsberg test 兴斯堡试验321. infrared spectrum 红外光谱322. Michael reacton 麦克尔反应323. halogenated hydrocarbon 卤代烃324. haloform reaction 卤仿反应325. systematic nomenclatur 系统命名法e326. Newman projection 纽曼投影式327. aromatic compound 芳香族化合物328. aromatic character 芳香性r329. Claisen condensation reaction克莱森酯缩合反应330. Claisen rearrangement 克莱森重排331. Diels-Alder reation 狄尔斯-阿尔得反应332. Clemmensen reduction 克莱门森还原333. Cannizzaro reaction 坎尼扎罗反应334. positional isomers 位置异构体335. unimolecular elimination reaction单分子消除反应336. unimolecular nucleophilicsubstitution 单分子亲核取代反应337. benzene 苯338. functional grou 官能团p339. configuration 构型340. conformation 构象341. confomational isome 构象异构体342. electrophilic addition 亲电加成343. electrophilic reagent 亲电试剂344. nucleophilic addition 亲核加成345. nucleophilic reagent 亲核试剂346. nucleophilic substitution reaction亲核取代反应347. active intermediate 活性中间体348. Saytzeff rule 查依采夫规则349. cis-trans isomerism 顺反异构350. inductive effect 诱导效应 t351. Fehling’s reagent 费林试剂352. phase transfer catalysis 相转移催化作用353. aliphatic compound 脂肪族化合物354. elimination reaction 消除反应355. Grignard reagent 格利雅试剂 356. nuclear magnetic resonance 核磁共振357. alkene 烯烃358. allyl cation 烯丙基正离子359. leaving group 离去基团360. optical activity 旋光性361. boat confomation 船型构象 362. silver mirror reaction 银镜反应363. Fischer projection 菲舍尔投影式 364. Kekule structure 凯库勒结构式365. Friedel-Crafts reaction 傅列德尔-克拉夫茨反应366. Ketone 酮367. carboxylic acid 羧酸368. carboxylic acid derivative 羧酸衍生物369. hydroboration 硼氢化反应 370. bond oength 键长371. bond energy 键能372. bond angle 键角373. carbohydrate 碳水化合物374. carbocation 碳正离子375. carbanion 碳负离子376. alcohol 醇377. Gofmann rule 霍夫曼规则 378. Aldehyde 醛379. Ether 醚380. Polymer 聚合物ace- 乙（酰基）acet- 醋；醋酸；乙酸acetamido- 乙酰胺基acetenyl- 乙炔基acetoxy- 醋酸基；乙酰氧基acetyl- 乙酰（基）aetio- 初allo- 别allyl- 烯丙（基）；CH2=CH-CH2-amido- 酰胺（基）amino- 氨基amyl- ①淀粉②戊（基）amylo- 淀粉andr- 雄andro- 雄anilino- 苯胺基anisoyl- 茴香酰；甲氧苯酰anti- 抗apo- 阿朴；去水aryl- 芳（香）基aspartyl- 门冬氨酰auri- 金（基）；（三价）金基aza- 氮（杂）azido- 叠氮azo- 偶氮basi- 碱baso- 碱benxoyl- 苯酰；苯甲酰benzyl- 苄（基）；苯甲酰bi- 二；双；重biphenyl- 联苯基biphenylyl- 联苯基bis- 双；二bor- 硼boro- 硼bromo- 溴butenyl- 丁烯基（有1、2、3位三种）butoxyl- 丁氧基butyl- 丁基butyryl- 丁酰caprinoyl- 癸酰caproyl- 己酰calc- 钙calci- 钙calco- 钙capryl- 癸酰capryloyl- 辛酰caprylyl- 辛酰cef- 头孢（头孢菌素族抗生素词首）chlor- ①氯②绿chloro- ①氯②绿ciclo- 环cis- 顺clo- 氯crypto- 隐cycl- 环cyclo- 环de- 去；脱dec- 十；癸deca- 十；癸dehydro- 去氢；去水demethoxy- 去甲氧（基）demethyl- 去甲（基）deoxy- 去氧des- 去；脱desmethyl- 去甲（基）desoxy- 去氧dex- 右旋dextro- 右旋di- 二diamino- 二氨基diazo- 重氮dihydro- 二氢；双氢endo- 桥epi- 表；差向epoxy- 环氧erythro- 红；赤estr- 雌ethinyl- 乙炔（基）ethoxyl- 乙氧（基）ethyl- 乙基etio- 初eu- 优fluor- ①氟②荧光fluoro- ①氟②荧光formyl- 甲酰（基）guanyl- 脒基hepta- 七；庚hetero- 杂hexa- 六；己homo- 高(比原化合物多一个-CH2-)hypo- 次io- 碘indo- 碘iso- 异keto- 酮laevo- 左旋leuco- 白levo- 左旋。

小木虫论坛 » 化学◎资源共享版 » 有机 »作者: 可打印版本 | 推荐给朋友 | 订阅主题 | 收藏主题 | 上一主题 | 下一主题【奖励】 本贴被会员评价4次，作者donghuayy 增加金币 3 个donghuayy铁虫金币:14.3 贴子:48 流量:0 B 注2005-8-30文献专用英语词汇和基础化学英语词汇 英文全称 缩写 中文 Abstracts Abstr . 文摘 Abbreviation 缩语和略语 Acta 学报 Advances 进展 Annals Anna. 纪事 Annual Annu. 年鉴，年度 Semi-Annual 半年度 Annual Review 年评 Appendix Appx 附录 Archives 文献集 Association Assn 协会册:状态: 在线Author 作者Bibliography 书目，题录Biological Abstract BA 生物学文摘Bulletin 通报，公告Chemical Abstract CA 化学文摘Citation Cit 引文，题录Classification 分类，分类表College Coll. 学会，学院Compact Disc-Read Only Memory CD-ROM 只读光盘Company Co. 公司Content 目次Co-term 配合词，共同词Cross-references 相互参见Digest 辑要，文摘Directory 名录，指南Dissertations Diss. 学位论文Edition Ed. 版次Editor Ed. 编者、编辑Excerpta Medica EM 荷兰《医学文摘》Encyclopedia 百科全书The Engineering Index Ei 工程索引Et al 等等European Patent Convertion EPC 欧洲专利协定Federation 联合会Gazette 报，公报Guide 指南Handbook 手册Heading 标题词Illustration Illus. 插图Index 索引Cumulative Index 累积索引Index Medicus IM 医学索引Institute Inst. 学会、研究所International Patent Classification IPC 国际专利分类法International Standard Book Number ISBN 国际标准书号International Standard Series Number ISSN 国际标准刊号Journal J. 杂志、刊Issue 期（次）Keyword 关键词Letter Let. 通讯、读者来信List 目录、一览表Manual 手册Medical Literature Analysis and MADLARS 医学文献分析与检索系统Retrieval SystemMedical Subject Headings MeSH 医学主题词表Note 札记Papers 论文Patent Cooperation Treaty PCT 国际专利合作条约Precision Ratio 查准率Press 出版社Procceedings Proc. 会报、会议录Progress 进展Publication Publ. 出版物Recall Ratio 查全率Record 记录、记事Report 报告、报导Review 评论、综述Sciences Abstracts SA 科学文摘Section Sec. 部分、辑、分册See also 参见Selective Dissemination of Information SDI 定题服务Seminars 专家讨论会文集Series Ser. 丛书、辑Society 学会Source 来源、出处Subheadings 副主题词Stop term 禁用词Subject 主题Summary 提要Supplement Suppl. 附刊、增刊Survey 概览Symposium Symp. 专题学术讨论会Thesaurus 叙词表、词库Title 篇名、刊名、题目Topics 论题、主题Transactions 汇报、汇刊Volume Vol. 卷World Intellectual Property Organization WIPO 世界知识产权World Patent Index WPI 世界专利索引Yearbook 年鉴2005-12-12 04:15PM1资料邮件消息编辑引用报告donghuayy铁虫基础化学常用英语词汇1. The Ideal-Gas Equation 理想气体状态方程2. Partial Pressures 分压3. Real Gases: Deviation from Ideal Behavior 真实气体：对理想气体行为的偏金币:14.3贴子:48流量:0 B注册:2005-8-30状态: 在线离4. The van der Waals Equation 范德华方程5. System and Surroundings 系统与环境6. State and State Functions 状态与状态函数7. Process 过程8. Phase 相9. The First Law of Thermodynamics 热力学第一定律10. Heat and Work 热与功11. Endothermic and Exothermic Processes 吸热与发热过程12. Enthalpies of Reactions 反应热13. Hess’s Law 盖斯定律14. Enthalpies of Formation 生成焓15. Reaction Rates 反应速率16. Reaction Order 反应级数17. Rate Constants 速率常数18. Activation Energy 活化能19. The Arrhenius Equation 阿累尼乌斯方程20. Reaction Mechanisms 反应机理21. Homogeneous Catalysis 均相催化剂22. Heterogeneous Catalysis 非均相催化剂23. Enzymes 酶24. The Equilibrium Constant 平衡常数25. the Direction of Reaction 反应方向26. Le Chatelier’s Principle 列•沙特列原理27. Effects of Volume, Pressure, Temperature Changes and Catalystsi. 体积，压力，温度变化以及催化剂的影响28. Spontaneous Processes 自发过程29. Entropy (Standard Entropy) 熵（标准熵）30. The Second Law of Thermodynamics 热力学第二定律31. Entropy Changes 熵变32. Standard Free-Energy Changes 标准自由能变33. Acid-Bases 酸碱34. The Dissociation of Water 水离解35. The Proton in Water 水合质子36. The pH Scales pH值37. Bronsted-Lowry Acids and Bases Bronsted-Lowry 酸和碱38. Proton-Transfer Reactions 质子转移反应39. Conjugate Acid-Base Pairs 共轭酸碱对40. Relative Strength of Acids and Bases 酸碱的相对强度41. Lewis Acids and Bases 路易斯酸碱42. Hydrolysis of Metal Ions 金属离子的水解43. Buffer Solutions 缓冲溶液44. The Common-Ion Effects 同离子效应45. Buffer Capacity 缓冲容量46. Formation of Complex Ions 配离子的形成47. Solubility 溶解度48. The Solubility-Product Constant Ksp 溶度积常数49. Precipitation and separation of Ions 离子的沉淀与分离50. Selective Precipitation of Ions 离子的选择沉淀51. Oxidation-Reduction Reactions 氧化还原反应52. Oxidation Number 氧化数53. Balancing Oxidation-Reduction Equations 氧化还原反应方程的配平54. Half-Reaction 半反应55. Galvani Cell 原电池56. Voltaic Cell 伏特电池57. Cell EMF 电池电动势58. Standard Electrode Potentials 标准电极电势59. Oxidizing and Reducing Agents 氧化剂和还原剂60. The Nernst Equation 能斯特方程61. Electrolysis 电解62. The Wave Behavior of Electrons 电子的波动性63. Bohr’s Model of The Hydrogen Atom 氢原子的波尔模型64. Line Spectra 线光谱65. Quantum Numbers 量子数66. Electron Spin 电子自旋67. Atomic Orbital 原子轨道68. The s (p, d, f) Orbital s（p，d，f）轨道69. Many-Electron Atoms 多电子原子70. Energies of Orbital 轨道能量71. The Pauli Exclusion Principle 泡林不相容原理72. Electron Configurations 电子构型73. The Periodic Table 周期表74. Row 行75. Group 族76. Isotopes, Atomic Numbers, and Mass Numbers 同位素，原子数，质量数77. Periodic Properties of the Elements 元素的周期律78. Radius of Atoms 原子半径79. Ionization Energy 电离能80. Electronegativity 电负性81. Effective Nuclear Charge 有效核电荷82. Electron Affinities 亲电性83. Metals 金属84. Nonmetals 非金属85. Valence Bond Theory 价键理论86. Covalence Bond 共价键87. Orbital Overlap 轨道重叠88. Multiple Bonds 重键89. Hybrid Orbital 杂化轨道90. The VSEPR Model 价层电子对互斥理论91. Molecular Geometries 分子空间构型92. Molecular Orbital 分子轨道93. Diatomic Molecules 双原子分子94. Bond Length 键长95. Bond Order 键级96. Bond Angles 键角97. Bond Enthalpies 键能98. Bond Polarity 键矩99. Dipole Moments 偶极矩100. Polarity Molecules 极性分子101. Polyatomic Molecules 多原子分子102. Crystal Structure 晶体结构103. Non-Crystal 非晶体104. Close Packing of Spheres 球密堆积105. Metallic Solids 金属晶体106. Metallic Bond 金属键107. Alloys 合金108. Ionic Solids 离子晶体109. Ion-Dipole Forces 离子偶极力110. Molecular Forces 分子间力111. Intermolecular Forces 分子间作用力112. Hydrogen Bonding 氢键113. Covalent-Network Solids 原子晶体114. Compounds 化合物115. The Nomenclature, Composition and Structure of Complexes 配合物的命名，组成和结构116. Charges, Coordination Numbers, and Geometries 电荷数、配位数、及几何构型117. Chelates 螯合物118. Isomerism 异构现象119. Structural Isomerism 结构异构120. Stereoisomerism 立体异构121. Magnetism 磁性122. Electron Configurations in Octahedral Complexes 八面体构型配合物的电子分布123. Tetrahedral and Square-planar Complexes 四面体和平面四边形配合物124. General Characteristics 共性125. s-Block Elements s区元素126. Alkali Metals 碱金属127. Alkaline Earth Metals 碱土金属128. Hydrides 氢化物129. Oxides 氧化物130. Peroxides and Superoxides 过氧化物和超氧化物131. Hydroxides 氢氧化物132. Salts 盐133. p-Block Elements p区元素134. Boron Group (Boron, Aluminium, Gallium, Indium, Thallium) 硼族（硼，铝，镓，铟，铊）135. Borane 硼烷136. Carbon Group (Carbon, Silicon, Germanium, Tin, Lead) 碳族（碳，硅，锗，锡，铅）137. Graphite, Carbon Monoxide, Carbon Dioxide 石墨，一氧化碳，二氧化碳138. Carbonic Acid, Carbonates and Carbides 碳酸，碳酸盐，碳化物139. Occurrence and Preparation of Silicon 硅的存在和制备140. Silicic Acid，Silicates 硅酸，硅酸盐141. Nitrogen Group (Phosphorus, Arsenic, Antimony, and Bismuth) 氮族（磷，砷，锑，铋）142. Ammonia, Nitric Acid, Phosphoric Acid 氨，硝酸，磷酸143. Phosphorates, phosphorus Halides 磷酸盐，卤化磷144. Oxygen Group (Oxygen, Sulfur, Selenium, and Tellurium) 氧族元素（氧，硫，硒，碲）145. Ozone, Hydrogen Peroxide 臭氧，过氧化氢146. Sulfides 硫化物147. Halogens (Fluorine, Chlorine, Bromine, Iodine) 卤素（氟，氯，溴，碘）148. Halides, Chloride 卤化物，氯化物149. The Noble Gases 稀有气体150. Noble-Gas Compounds 稀有气体化合物151. d-Block elements d区元素152. Transition Metals 过渡金属153. Potassium Dichromate 重铬酸钾154. Potassium Permanganate 高锰酸钾155. Iron Copper Zinc Mercury 铁，铜，锌，汞156. f-Block Elements f区元素157. Lanthanides 镧系元素158. Radioactivity 放射性159. Nuclear Chemistry 核化学160. Nuclear Fission 核裂变161. Nuclear Fusion 核聚变162. analytical chemistry 分析化学163. qualitative analysis 定性分析164. quantitative analysis 定量分析165. chemical analysis 化学分析166. instrumental analysis 仪器分析167. titrimetry 滴定分析168. gravimetric analysis 重量分析法169. regent 试剂170. chromatographic analysis 色谱分析171. product 产物172. electrochemical analysis 电化学分析173. on-line analysis 在线分析174. macro analysis 常量分析175. characteristic 表征176. micro analysis 微量分析177. deformation analysis 形态分析178. semimicro analysis 半微量分析179. systematical error 系统误差180. routine analysis 常规分析181. random error 偶然误差182. arbitration analysis 仲裁分析183. gross error 过失误差184. normal distribution 正态分布185. accuracy 准确度186. deviation偏差187. precision 精密度188. relative standard deviation 相对标准偏差（RSD）189. coefficient variation 变异系数（CV）190. confidence level 置信水平191. confidence interval 置信区间192. significant test 显著性检验193. significant figure 有效数字194. standard solution 标准溶液195. titration 滴定196. stoichiometric point 化学计量点197. end point滴定终点198. titration error 滴定误差199. primary standard 基准物质2005-12-12 04:17PM2资料邮件消息编辑引用报告donghuayy铁虫金币:14.3贴子:48200. amount of substance 物质的量201. standardization 标定202. chemical reaction 化学反应203. concentration浓度204. chemical equilibrium 化学平衡205. titer 滴定度206. general equation for a chemical reaction化学反应的通式207. proton theory of acid-base 酸碱质子理论208. acid-base titration 酸碱滴定法209. dissociation constant 解离常数流量:0 B注册:2005-8-30状态: 在线210. conjugate acid-base pair 共轭酸碱对211. acetic acid 乙酸212. hydronium ion水合氢离子213. electrolyte 电解质214. ion-product constant of water 水的离子积215. ionization 电离216. proton condition 质子平衡217. zero level零水准218. buffer solution缓冲溶液219. methyl orange 甲基橙220. acid-base indicator 酸碱指示剂221. phenolphthalein 酚酞222. coordination compound 配位化合物223. center ion 中心离子224. cumulative stability constant 累积稳定常数225. alpha coefficient 酸效应系数226. overall stability constant 总稳定常数227. ligand 配位体228. ethylenediamine tetraacetic acid 乙二胺四乙酸229. side reaction coefficient 副反应系数230. coordination atom 配位原子231. coordination number 配位数232. lone pair electron 孤对电子233. chelate compound 螯合物234. metal indicator 金属指示剂235. chelating agent 螯合剂236. masking 掩蔽237. demasking 解蔽238. electron 电子239. catalysis 催化240. oxidation氧化241. catalyst 催化剂242. reduction 还原243. catalytic reaction 催化反应244. reaction rate 反应速率245. electrode potential 电极电势246. activation energy 反应的活化能247. redox couple 氧化还原电对248. potassium permanganate 高锰酸钾249. iodimetry碘量法250. potassium dichromate 重铬酸钾251. cerimetry 铈量法252. redox indicator 氧化还原指示253. oxygen consuming 耗氧量（OC）254. chemical oxygen demanded 化学需氧量(COD)255. dissolved oxygen 溶解氧(DO)256. precipitation 沉淀反应257. argentimetry 银量法258. heterogeneous equilibrium of ions 多相离子平衡259. aging 陈化260. postprecipitation 继沉淀261. coprecipitation 共沉淀262. ignition 灼烧263. fitration 过滤264. decantation 倾泻法265. chemical factor 化学因数266. spectrophotometry 分光光度法267. colorimetry 比色分析268. transmittance 透光率269. absorptivity 吸光率270. calibration curve 校正曲线271. standard curve 标准曲线272. monochromator 单色器273. source 光源274. wavelength dispersion 色散275. absorption cell吸收池276. detector 检测系统277. bathochromic shift 红移278. Molar absorptivity 摩尔吸光系数279. hypochromic shift 紫移280. acetylene 乙炔281. ethylene 乙烯282. acetylating agent 乙酰化剂283. acetic acid 乙酸284. adiethyl ether 乙醚285. ethyl alcohol 乙醇286. acetaldehtde 乙醛287. β-dicarbontl compound β–二羰基化合物288. bimolecular elimination 双分子消除反应289. bimolecular nucleophilic substitution 双分子亲核取代反应290. open chain compound 开链族化合物291. molecular orbital theory 分子轨道理论292. chiral molecule 手性分子293. tautomerism 互变异构现象294. reaction mechanism 反应历程295. chemical shift 化学位移296. Walden inversio 瓦尔登反转n297. Enantiomorph 对映体298. addition rea ction 加成反应299. dextro- 右旋300. levo- 左旋301. stereochemistry 立体化学302. stereo isomer 立体异构体303. Lucas reagent 卢卡斯试剂304. covalent bond 共价键305. conjugated diene 共轭二烯烃306. conjugated double bond 共轭双键307. conjugated system 共轭体系308. conjugated effect 共轭效应309. isomer 同分异构体310. isomerism 同分异构现象311. organic chemistry 有机化学312. hybridization 杂化313. hybrid orbital 杂化轨道314. heterocyclic compound 杂环化合物315. peroxide effect 过氧化物效应t316. valence bond theory 价键理论317. sequence rule 次序规则318. electron-attracting grou p 吸电子基319. Huckel rule 休克尔规则320. Hinsberg test 兴斯堡试验321. infrared spectrum 红外光谱322. Michael reacton 麦克尔反应323. halogenated hydrocarbon 卤代烃324. haloform reaction 卤仿反应325. systematic nomenclatur 系统命名法e326. Newman projection 纽曼投影式327. aromatic compound 芳香族化合物328. aromatic character 芳香性r329. Claisen condensation reaction克莱森酯缩合反应330. Claisen rearrangement 克莱森重排331. Diels-Alder reation 狄尔斯-阿尔得反应332. Clemmensen reduction 克莱门森还原333. Cannizzaro reaction 坎尼扎罗反应334. positional isomers 位置异构体335. unimolecular elimination reaction 单分子消除反应336. unimolecular nucleophilic substitution 单分子亲核取代反应337. benzene 苯338. functional grou 官能团p339. configuration 构型340. conformation 构象341. confomational isome 构象异构体342. electrophilic addition 亲电加成343. electrophilic reagent 亲电试剂344. nucleophilic addition 亲核加成345. nucleophilic reagent 亲核试剂346. nucleophilic substitution reaction亲核取代反应347. active intermediate 活性中间体348. Saytzeff rule 查依采夫规则349. cis-trans isomerism 顺反异构350. inductive effect 诱导效应t351. Fehling’s reagent 费林试剂352. phase transfer catalysis 相转移催化作用353. aliphatic compound 脂肪族化合物354. elimination reaction 消除反应355. Grignard reagent 格利雅试剂356. nuclear magnetic resonance 核磁共振357. alkene 烯烃358. allyl cation 烯丙基正离子359. leaving group 离去基团360. optical activity 旋光性361. boat confomation 船型构象362. silver mirror reaction 银镜反应363. Fischer projection 菲舍尔投影式364. Kekule structure 凯库勒结构式365. Friedel-Crafts reaction 傅列德尔-克拉夫茨反应366. Ketone 酮367. carboxylic acid 羧酸368. carboxylic acid derivative 羧酸衍生物369. hydroboration 硼氢化反应370. bond oength 键长371. bond energy 键能372. bond angle 键角373. carbohydrate 碳水化合物374. carbocation 碳正离子375. carbanion 碳负离子376. alcohol 醇377. Gofmann rule 霍夫曼规则378. Aldehyde 醛379. Ether 醚380. Polymer 聚合物2005-12-12 04:183资料邮件消息编辑引用报告PMxueadf【评价】★★★(三星级,支持鼓励)新虫金币:2.6贴子:12流量:6.03 MB注册:2005-12-10状态:离线专业:有机合成hehe2005-12-13 12:45PM4资料邮件消息编辑引用报告faunhelfModerator贵宾:2.85+ 2金币:1178.9贴子:679流量:11.1 MB注册:2005-2-21状态:离线【评价】★★★★★(五星级,优秀推荐)专业: 有机合成2005-12-13 05:13PM 5 资料 消息 编辑 引用 报告 平辽王铁虫金币:30.6 贴子:137 流量:6.44 kB 注册:2003-4-21 状态: 离线【评价】★★★ (三星级,支持鼓励) 真不错。