The X...Au interactions in the CF3X (X = Cl, Br) ...Aun (n=2, 3, and 4) complexes

被引：7

作者：

Zhao, Qiang ^{[1
]}

机构：

[1] Zibo Vocat Inst, Dept Chem Engn, Zibo 255314, Shandong, Peoples R China

来源：

JOURNAL OF MOLECULAR MODELING | 2014年 / 20卷 / 03期

关键词：

Coordination force; Halogen bond; Electron density; Electrostatic potential; HALOGEN BONDS; CHEMISTRY;

D O I：

10.1007/s00894-014-2133-8

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

I have performed quantum chemical calculations for the CF3X (X = Cl, Br) Au-...(n) (n= 2, 3, and 4) complexes at M05-2X/aug-cc-pVDZ(PP) level. Two types of optimized structures were obtained. Type I complexes are stabilized by the coordination force between the negative electrostatic potential of halogen atom and the gold atom, and type II complexes contain halogen bonds formed between the sigma-hole of the halogen atoms and the negative electrostatic potential of Au-n. Results of the interaction energy indicate that type I complexes are more stable than type II complexes. AIM analysis reveals that type II complexes are a closed shell interaction and there is a partially covalent nature for type I complexes.

引用

页数：5

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