Solvent Effect on Optical Rotation: A Case Study of Methyloxirane in Water

Explicit solute–solvent interactions: MD simulations and TD-DFT are used to determine the solvent dependence of the optical rotatory dispersion (ORD) for methyloxirane in water (see figure). The inclusion of explicit solute–solvent interactions is essential to describe the influence of the solvent on the OR of the system and the MD simulations provide a suitable means to analyze and predict chiroptical solvation effects. Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2267/2006/z600477_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.