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

被引：0
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作者：
Qiang Zhao
机构：
[1] Zibo Vocational Institute,Department of Chemical Engineering
来源：
Journal of Molecular Modeling | 2014年 / 20卷
关键词：
Coordination force; Halogen bond; Electron density; Electrostatic potential;
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摘要：
I have performed quantum chemical calculations for the CF3X (X = Cl, Br) ∙∙∙Aun (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 σ-hole of the halogen atoms and the negative electrostatic potential of Aun. 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.
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