The role of polarization in a halogen bond

Timothy Clark, Jane S. Murray, Peter Politzer

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Abstract

A classical point-charge self-consistent polarization model has been used to investigate the role of polarization in the CF3Cl:OH2 complex. The polarised electron densities of the monomers component are shown to be a good representation of the electron densities of complexes, especially CF3Cl. The point-charge model overestimates the polarization of the water molecule, which is likely because exchange repulsion is unaccounted for in the classical model calculations.

Original languageEnglish
Pages (from-to)451-456
JournalAustralian Journal of Chemistry
Volume67
Issue number3
Early online date28 Nov 2013
DOIs
Publication statusPublished - 17 Mar 2014

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