The role of polarization in a halogen bond

Timothy Clark; Jane S. Murray; Peter Politzer

doi:10.1071/CH13531

The role of polarization in a halogen bond

Timothy Clark, Jane S. Murray, Peter Politzer

University of New Orleans

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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 language	English
Pages (from-to)	451-456
Journal	Australian Journal of Chemistry
Volume	67
Issue number	3
Early online date	28 Nov 2013
DOIs	https://doi.org/10.1071/CH13531
Publication status	Published - 17 Mar 2014

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10.1071/CH13531

V28.10.2013Accepted author manuscript (Post-print), 580 KBLicence: CC BY-SA

http://www.publish.csiro.au/paper/CH13531.htm

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title = "The role of polarization in a halogen bond",

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.",

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AB - 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.

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The role of polarization in a halogen bond

Abstract

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