Time-dependent density functional theory calculation of specific rotation using molecular dynamics and explicit solvation

PHYS 566

Matthew D. Kundrat, Department of Chemistry, SUNY at Buffalo, 345 Natural Sciences Complex, Buffalo, NY 14260-3000 and Jochen Autschbach, jochena@buffalo.edu, Department of Chemistry, State University of New York at Buffalo, Natural Sciences Complex, Buffalo, NY 14260-3000.
The earliest methods of ab-initio modeling of chiroptical properties involved calculations on isolated molecules with frozen geometries. However, most experimental measurements of specific rotation are carried out in solution at room temperature. Here we couple the established TDDFT method of calculation of specific rotation with molecular dynamics including explicit solvent molecules in an attempt to better model the solvent and thermal effects that are seen in experiments. The specific rotation of amino acid solutions, for which solvent effects are very important, will be used as an example.

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

Division of Physical Chemistry

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