广东工业大学学报 ›› 2006, Vol. 23 ›› Issue (3): 1-7.

• 综合研究 •    下一篇

胸腺嘧啶与碱土金属离子形成复合物的振动分析

  

  1. 广东工业大学物理与光电工程学院； 广东工业大学物理与光电工程学院 广东广州510090； 广州大学科技贸易技术学院； 广东广州511442； 广东广州510090；
  • 出版日期:2006-06-02 发布日期:2006-06-02

Frequency Analysis of Complexes M-Thymine (M= Ca+,Ca2+,Mg+and Mg2+)

  1. (1.Faculty of Physics and Optoelectronic Engineering,Guangdong University of Technology,Guangzhou 510090,China;2.Department of Electromechanical Engineering,College of Science and Trade,Guangzhou University,Guangzhou 511442,China)
  • Online:2006-06-02 Published:2006-06-02

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摘要： 采用密度泛函方法的B3LYP泛函,在6-311+G(2df,2p)基组水平上计算了胸腺嘧啶与碱土金属离子形成稳定复合物的振动情况.发现当离子与胸腺嘧啶分子的各互变异构体形成复合物时,分子内部振动会发生改变,这主要是由于离子参与分子的振动,改变了振动质量因素和力常数. 

关键词: 密度泛函； 振动； 胸腺嘧啶；

Abstract: Density function theory is employed to determine frequencies character of the complexes of M-Thymine(M=Ca+,Ca2+,Mg+and Mg2+) at B3LYP/6-311+G（2df,2p） level.The frequencies are changed obviously when tautomers act with the cations.It is mainly because cations take part in molecule’s vibrations and change the force constants and effective mass.

Key words: density function theory； vibration； thymine；

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