Predictions of molecular chirality and helical twisting powers: A theoretical study

Earl, D.J.; Wilson, M.R.

doi:10.1063/1.1617980

Predictions of molecular chirality and helical twisting powers: A theoretical study

Earl, D.J.; Wilson, M.R.

Authors

D.J. Earl

Professor Mark Wilson mark.wilson@durham.ac.uk
Professor

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.

Citation

Earl, D., & Wilson, M. (2003). Predictions of molecular chirality and helical twisting powers: A theoretical study. The Journal of Chemical Physics, 119(19), 10280-10288. https://doi.org/10.1063/1.1617980

Journal Article Type	Article
Publication Date	Nov 1, 2003
Deposit Date	May 11, 2007
Publicly Available Date	Apr 26, 2011
Journal	Journal of Chemical Physics
Print ISSN	0021-9606
Electronic ISSN	1089-7690
Publisher	American Institute of Physics
Peer Reviewed	Peer Reviewed
Volume	119
Issue	19
Pages	10280-10288
DOI	https://doi.org/10.1063/1.1617980

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Copyright (2003) American Institute of Physics.
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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