Australian Journal of Chemistry Australian Journal of Chemistry Society
An international journal for chemical science
RESEARCH ARTICLE

Role of Polarization in Halogen Bonds

Timothy Clark A B E , Jane S. Murray C D and Peter Politzer C D
+ Author Affiliations
- Author Affiliations

A Computer-Chemie-Centrum, Department Chemie und Pharmazie, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstrasse 25, 91052 Erlangen, Germany.

B Centre for Molecular Design, University of Portsmouth, King Henry Building, King Henry I Street, Portsmouth, PO1 2DY, UK.

C CleveTheoComp, 1951 W. 26th Street, Suite 409, Cleveland, OH 44113, USA.

D Department of Chemistry, University of New Orleans, New Orleans, LA 70148, USA.

E Corresponding author. Email: tim.clark@fau.de

Australian Journal of Chemistry 67(3) 451-456 https://doi.org/10.1071/CH13531
Submitted: 2 October 2013  Accepted: 31 October 2013   Published: 28 November 2013

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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