文献类型：期刊文献

英文题名：Influence of transition metal coordination on halogen bonding: CSD survey and theoretical study

作者：Wang, Yanhua[1];Wu, Weihong[2,3];Liu, Yingtao[4];Lu, Yunxiang[2,3]

机构：[1]Zhejiang Shuren Univ, Coll Biol & Environm Engn, Hangzhou 310015, Zhejiang, Peoples R China;[2]E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China;[3]E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China;[4]Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China

年份：2013

卷号：578

起止页码：38

外文期刊名：CHEMICAL PHYSICS LETTERS

收录：;EI(收录号：20132916502460);WOS:【SCI-EXPANDED(收录号:WOS:000321560000006)】；

基金：This letter was supported by the Natural Science Foundation of Shanghai (11ZR1408700), the National Natural Science Foundation of China (21103047), and the Fundamental Research Funds for the Central Universities of China.

语种：英文

外文关键词：Chemical bonds - Density functional theory

摘要：Density functional theory calculations at the level of M06 have been carried out to investigate the influence of transition metal coordinate on halogen bonding. It was found that the introduction of coordination forces leads to much stronger halogen bonds. This effect has been analyzed in detail by the geometric, energetic, electrostatic potential, and AIM properties of the complexes. In addition, some crystal structures extracted from the Cambridge Structural Database were selected to provide experimental evidence of the combination of the two interactions. (C) 2013 Elsevier B. V. All rights reserved.