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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

10.1002/ajpa.1330320315

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0948-5023

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CNXeCl and CNXeBr species as halogen bond donors

Authors: Mehdi D Esrafili Parisa Juyban
Publish Date: 2014/03/29
Volume: 20, Issue: 4, Pages: 2203-
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Abstract

In the present study strength and characteristic of halogen bond interactions between CNXeY and NCZ molecules are investigated where Y = Cl Br and Z = H CN F OH CH3 OCH3 NH2 MP2/augccpVTZ calculations indicate that the interaction energies for CNXeY⋯NCZ complexes lie in the range between −10 and −31 kcal mol1 Not surprisingly the calculated interaction energies show a strong correlation with the negative electrostatic potentials on nitrogen atoms One of the most important results of this study is that according to energy decomposition analyses Cl⋯N halogen bonds are largely dependent on dispersion effects while electrostatic interactions are the major source of the attraction in Br⋯N bonds The quantum theory of atoms in molecules QTAIM and natural bond orbital NBO analysis are used in this study to deepen the nature of the interactions considered This appears to be the first report on a halogen bond involving halogenated xenon isocyanides

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