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[期刊论文]
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The X∙∙∙Au interactions in the CF3X (X = Cl, Br) ∙∙∙Aun (n = 2, 3, and 4) complexes
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出版年：2014
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页 码：2133 - 2133
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出版社：Springer Nature
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摘 要：
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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 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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关键字：
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Coordination force ;Halogen bond ;Electron density ;Electrostatic potential
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所属期刊
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ISSN: 1610-2940
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来自：Springer Nature
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