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Halogen Bonds in Adenine-5-Bromouracil Complexes
Yan-hua Wang,Li Li,Yun-xiang Lu,Jian-wei Zou*
Author NameAffiliationE-mail
Yan-hua Wang College of Biology and Environment Engineering, Zhejiang Shuren University, Hangzhou 310015, China  
Li Li College of Biology and Environment Engineering, Zhejiang Shuren University, Hangzhou 310015, China  
Yun-xiang Lu Key Laboratory for Molecular Design and Nutrition Engineering, Ningbo Institute of Technology, Zhejiang University, Ningbo 315100, China  
Jian-wei Zou* Key Laboratory for Molecular Design and Nutrition Engineering, Ningbo Institute of Technology, Zhejiang University, Ningbo 315100, China wwyhss@163.com 
Abstract:
Ab initio and density functional calculations were employed to investigate the bonding patterns in the adenine-5-bromouracil (AT+) complexes. It is shown that the Br atom in 5-bromouracil (T+) is involved in bonding both with the hydrogen atom of the amino group of adenine (A) and with N7(A) (or N1(A)). With this motif, the Br atom interacts with a nucleophile (H) in a "head-on" fashion and an electrophile(N) in a "side-on" fashion, forming both hydrogen and halogen bonds. Electrostatic attraction between the Br atom in T+ and N7 (or N1) of adenine was found via the electrostatic potential analysis. The existence of the Br···N interactions in the pairs was further conˉrmed by means of Bader's atoms in molecules theory. A bond critical point is identiˉed for the halogen bonds and the topological parameters at the bond critical point indicate the typical closed-shell interactions in the pairs. Natural bond orbital analysis suggests that the charge transfer from the lone pair of the nitrogen atom of adenine is mainly directed to the C-Br antibonding orbital. Finally, halogen bonds in the T+AT+A tetrads were also explored.
Key words:  Ab initio, Density function theory, Halogen bond, Hydrogen bond
FundProject:the National Natural Science Foundation of China (No.20502022) and the Natural Science Foundation of Zhejiang (Y406374)
腺嘌呤-5-溴尿嘧啶复合物中的卤键
王艳花,李立,卢运祥,邹建卫*
摘要:
利用从头算和密度泛函理论研究了腺嘌呤(A)-5-溴尿嘧啶复合物中(T+)中的键合模式. 研究结果表明,T+中的Br原子同时与A分子中的氨基氢和氮原子存在弱的相互作用,在这种结合模式中,Br原子与亲核基团H正面结合,同时与亲电基团N侧面结合,分别形成氢键和卤键.静电势分析发现:T+中的Br原子与A中的N7 (或N1)是通过静电相互吸引的. Br与N原子之间的相互作用通过分子中的原子理论得以证实. 关键点的拓扑参数显示卤键是闭壳层相互作用. 自然键轨道分析说明,A中N原子上孤对电子的电荷主要转移到C{Br的反
关键词:  从头算,密度泛函理论,卤键,氢键
DOI:10.1088/1674-0068/20/05/531-536
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