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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer Berlin Heidelberg

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DOI

10.1016/0002-9394(67)92233-7

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0948-5023

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The X∙∙∙Au interactions in the CFSubscript3/Sub

Authors: Qiang Zhao
Publish Date: 2014/02/19
Volume: 20, Issue: 3, Pages: 2133-
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Abstract

I have performed quantum chemical calculations for the CF3X X = Cl Br ∙∙∙Aun n = 2 3 and 4 complexes at M052X/augccpVDZPP 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 σhole 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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