Chiral induction in ethanol: Development of a polarizable, flexible solvent model

PHYS 557

Shihao Wang, and Natalie M. Cann, Department of Chemistry, Queen's University, Chernoff Hall, Kingston, ON K7L 3N6, Canada
An extensive series of B3LYP/6-311++G(d,p) calculations have been performed for ethanol molecules in a diverse range of fields. Field-dependent intramolecular potentials are extracted from the ab initio results with a direct coupling introduced between the field experienced by a molecule and its intramolecular motion. In particular, field-dependent stretch, bend, and torsion potentials have been derived. Atomic charges are also field-dependent and the fluctuating charge model has been introduced to govern the changes in atomic charges. Detailed aspects of molecular dynamics simulations for polarizable, flexible molecules are discussed, including the use of damping functions, the equations of motion, multiple time step algorithms and other considerations. An examination of the structure and diffusion of bulk ethanol and comparisons with experiment are presented. The structure of ethanol molecules near chiral solutes is analyzed to show the range and character of chiral induction in the solvent.

General Posters
7:30 PM-10:00 PM, Wednesday, March 28, 2007 Hyatt Regency Chicago -- Riverside Center, Poster

8:00 PM-10:00 PM, Monday, March 26, 2007 Hyatt Regency Chicago -- Riverside Center, Sci-Mix

Division of Physical Chemistry

The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007