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Density Functional Theory Study on Interaction between Catechin and Thymine
Wan-fei Cai,Yan Zheng,Lai-cai Li*,An-min Tian
Author NameAffiliationE-mail
Wan-fei Cai Departement of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, China  
Yan Zheng Departement of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, China  
Lai-cai Li* Departement of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, China lilcmail@163.com 
An-min Tian Departement of Chemistry, Sichuan University, Chengdu 610064, China  
Abstract:
The interacting patterns and mechanism of the catechin and thymine have been investigated with the density functional theory Becke's three-parameter nonlocal exchange functional and the Lee, Yang, and Parr nonlocal correlation functional (B3LYP) method by 6-31+G* basis set. Thirteen stable structures for the catechin-thymine complexes have been found which form two hydrogen bonds at least. The vibrational frequencies are also studied at the same level to analyze these complexes. The results indicated that catechin interacted with thymine by three different hydrogen bonds as N-H…O、C-H…O、O-H…O and the complexes are mainly stabilized by the hydrogen bonding interactions. Theories of atoms in molecules and natural bond orbital have been adopted to investigate the hydrogen bonds involved in all systems. The interaction energies of all complexes have been corrected for basis set superposition error, which are from -18.15 kJ/mol to -32.99 kJ/mol. The results showed that the hydrogen bonding contribute to the interaction energies dominantly. The corresponding bonds stretching motions in all complexes are red-shifted relative to that of the monomer, which is in agreement with experimental results.
Key words:  Density functional theory, Thymine, Hydrogen bond, Catechin
FundProject:
儿茶素-胸腺嘧啶分子间相互作用模式的密度泛函研究
蔡皖飞,郑妍,李来才*,田安民
摘要:
采用密度泛函理论的B3LYP方法,在6-31+G*基组水平上研究了儿茶素-胸腺嘧啶分子间相互作用机制,得到稳定的儿茶素-胸腺嘧啶复合物13个,并且复合物形成了2个或更多的氢键. 另外,在相同机组水平上进行了振动分析,结果表明儿茶素-胸腺嘧啶复合物间存在N-H…O、C-H…O、O-H…O三种类型氢键,氢键对于复合物的稳定性起着重要的作用. 应用了分子中的原子理论和自然键轨道理论对这13种复合物中氢键的性质和特征进行了分析. 发现所有的氢键复合物进行基组重叠误差校正后的相互作用能为-18.15~-32.99
关键词:  密度泛函理论,胸腺嘧啶,氢键,儿茶素
DOI:10.1088/1674-0068/25/06/642-648
分类号: