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腺嘌呤和质子化腺嘌呤的结构和振动光谱
Authors
吴德印
崔丽
梁晓静
田中群
Publication date
15 August 2009
Publisher
Abstract
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
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Last time updated on 16/06/2016