腺嘌呤和质子化腺嘌呤的结构和振动光谱（完整版）实用资料(可以直接使用，可编辑完整版实用资料，欢迎下载）[Article]物理化学学报(WuliHuaxueXuebaoActaPhys.-Chim.Sin.,2021,25(8:1605-1610AugustReceived:March5,2021;Revised:April29,2021;PublishedonWeb:June11,2021.*Correspondingauthor.Email:dywu@xmu.edu;Tel:+86-592-2189023.TheprojectwassupportedbytheNationalNaturalScienceFoundationofChina(20573087,NationalKeyBasicResearchProgramofChina(973(2007CB815303,2021CB930703andProgramforNewCenturyExcellentTalent(NCETinUniversitiesofFujianProvince,China.国家自然科学基金(20573087、国家重点基础研究发展计划(973项目(2007CB815303、2021CB930703和福建省高等学校新世纪人才支持计划项目(NCET资助鬁EditorialofficeofActaPhysico-ChimicaSinica腺嘌呤和质子化腺嘌呤的结构和振动光谱梁晓静崔丽吴德印*田中群(固体表面物理化学国家重点实验室,厦门大学化学化工学院化学系,福建厦门361005摘要:用密度泛函方法B3LYP/aug-cc-pVTZ分析了腺嘌呤和质子化腺嘌呤的低能稳定异构体的结构和振动光谱.结果发现,对于中性腺嘌呤分子,腺嘌呤的异构体N9H比N7H的能量低32.76kJ·mol-1(在极化连续模型下为6.28kJ·mol-1.基于标度量子力场方法所得到的势能分布,对异构体N9H的部分振动基频重新进行了归属.在极化连续模型下,质子化腺嘌呤分子有5种低能稳定构型,其中N1位质子化的9-位氢腺嘌呤最为稳定.基于振动模式分析,对这种最稳定构型的振动基频进行了归属,并对腺嘌呤在pH=1的高氯酸溶液中的实验拉曼光谱进行了指认.关键词:腺嘌呤;密度泛函理论;振动光谱;质子化腺嘌呤中图分类号:O641StructuresandVibrationalSpectraofAdenineandProtonatedAdenineLIANGXiao-JingCUILiWUDe-Yin*TIANZhong-Qun(StateKeyLaboratoryofPhysicalChemistryofSolidSurfaces,DopartmentofChemistry,CollegeofChemistryandChemicalEngineering,XiamenUniversity,Xiamen361005,FujianProvince,P.R.ChinaAbstract:ThestructuresandvibrationalspectraofneutralandprotonatedadeninemoleculeswerecalculatedattheB3LYP/aug-cc-pVTZlevel.Forneutraladenine,theN9Hadenineconfigurationismorestableinenergyofabout32.76kJ·mol-1(6.28kJ·mol-1byusingthepolarizationcontinuousmodel(PCMthanN7Hadenine.Basedonthepotentialenergydistribution(PEDcalculatedusingthescaledquantummechanicalfield(SQMFprocedure,wecorrectedtheassignmentsofsomeN9Hadeninefundamentalvibrations.TherearefivestableconfigurationsforprotonatedadenineandtheisomerofadeninethatisprotonatedattheN1positionisthemoststable.Basedonvibrationanalysis,weassignedthefundamentalvibrationsofthisconfigurationandanalyzedtheRamanspectraofadenineintheHClO4(pH=1solution.KeyWords:Ad