核酸碱基的非谐性振动 - 上海有机化学研究所.pdf

See discussions, stats, and author profiles for this publication at: /publication/272657188 Anharmonic Vibrations of Nucleobases: III, Structural Basis of Oneand Two-Dimensional Infrared Spectra for DNA Stac ing... Article in Acta himica Sinica - hinese Edition- · February 2012 DOI: 10.6023/A1105251 ITATIONS READS 0 10 2 authors, including: Jianping Wang hinese Academy of Sciences 164 PUBLI ATIONS 3,343 ITATIONS SEE PROFILE All content following this page was uploaded by Jianping Wang on 20 January 2016. The user has requested enhancement of the downloaded file. 2012 年第70 卷 化 学 学 报 Vol. 70, 2012 第4 期, 411～422 ACTA CHIMICA SINICA No. 4, 411～422 ·研究论文· 核酸碱基的非谐性振动: III, DNA 叠加二聚体的一维和二维红外光谱 王桂秀 王建平* ( 中国科学院化学研究所 分子反应动力学国家重点实验室 北京分子科学国家实验室 北京 100190) 摘要 用量子化学计算方法研究了DNA 碱基单体及其 15 个B 型和2 个G- 四链体的叠加二聚体的非谐性振动光谱特 征. 研究发现, 从碱基单体到二聚体, C＝O 伸缩模式之间的相互作用很强, 表现在其非谐性振动频率和非谐性常数都 发生了明显的改变, 特别是在含碱基 G 的叠加体中. 这些变化能在一维和二维红外光谱中很好地表现出来. 利用振动 模式的势能分布和非谐性常数的组成分析, 讨论了叠加二聚体中C ＝O 模式的离域化程度. 关键词 量子化学计算; B 型DNA 叠加二聚体; G-四链体叠加二聚体; 非谐性频率; 非谐性常数 Anharmonic Vibrations of Nucleobases: III, Structural Basis of One- and Two-Dimensional Infrared Spectra for DNA Stacking Dimers Wang, Guixiu Wang, Jianping* (Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190) Abstract In this work, DNA base monomers,