文档介绍：[Article].cn物理化学学报(WuliHuaxueXuebaoActaPhys.-.,2009,25(8:1605-1610AugustReceived:March5,2009;Revised:April29,2009;PublishedonWeb:June11,2009.*:******@xmu.;Tel:+86-592-(20573087,NationalKeyBasicResearchProgramofChina(973(2007CB815303,2009CB930703andProgramforNewCenturyExcellentTalent(NCETinUniversitiesofFujianProvince,(20573087、国家重点基础研究发展计划(973项目(2007CB815303、2009CB930703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/-,对于中性腺嘌呤分子,·mol-1(·mol-,,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-,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***: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,:ThestructuresandvibrationalspectraofneutralandprotonatedadeninemoleculeswerecalculatedattheB3LYP/-,·mol-1(·mol-1byusingthepolarizationcontinuousmodel((PEDcalculatedusingthescaledquantummechanicalfield(SQMFprocedure,,weassignedthefundamentalvibrationsofthisconfigurationandanalyzedtheRamanspectraofadenineintheHClO4(pH=:Adenine;Densityfunctionaltheory;Vibrationalspectrum;Protonatedadenine由于腺嘌呤及其衍生物是核酸和储能分子ATP的重要组成部分,同时很多重要的生物过程诸如碱基错配、核苷酸的自聚作用以及由DNA中互补碱基对的氢键质子隧道所引起的自发点突变等都与核酸碱基质子化有关,尤