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Predictions of molecular chirality and helical twisting powers : a theoretical study.

Earl, D. J. and Wilson, M. R. (2003) 'Predictions of molecular chirality and helical twisting powers : a theoretical study.', Journal of chemical physics., 119 (19). pp. 10280-10288.

Abstract

A theoretical study of a number of chiral molecules has been undertaken using a molecular Monte Carlo simulation approach coupled with calculations of molecular chirality based on a chirality order parameter. Results for a variety of TADDOL (alpha,alpha,alpha',alpha'-tetraaryl-1,3-dioxolan-4,5-dimethanol) derivatives show good agreement with experimental findings for the sign, magnitude, and the temperature dependence of the helical twisting power (HTP). For a photochromic chiral dopant with variable HTP we are able to model the reduction in the HTP when photoisomerization occurs. Our studies on a liquid crystalline material with a single chiral center have reproduced a temperature dependent twist inversion in the material. We discuss the temperature and solvent dependence of the helical twisting power and argue that in all the systems studied here, preferential selection of certain molecular conformations at different temperatures and in different solvents are able to explain the observed experimental behavior of the HTP.

Item Type:Article
Full text:PDF - Published Version (168Kb)
Status:Peer-reviewed
Publisher Web site:http://dx.doi.org/10.1063/1.1617980
Publisher statement:Copyright (2003) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. Earl, D. J. and Wilson, M. R. (2003) 'Predictions of molecular chirality and helical twisting powers : a theoretical study.', Journal of chemical physics., 119 (19). pp. 10280-10288. and may be found at http://dx.doi.org/10.1063/1.1617980
Record Created:11 May 2007
Last Modified:26 Apr 2011 16:28

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