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

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

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
• Public URL: https://durham-repository.worktribe.com/output/1570922