Theory of Chemical Reactions in Solution and at Surfaces

University Of Colorado At Boulder, Boulder CO

Investigators

Abstract

James T. (Casey) Hynes of the University of Colorado Boulder is supported by an award from the Theoretical and Computational Chemistry program to carry out research on the development of theoretical and computational methods for the investigation of chemical reactions in solutions and at surfaces. Three topics are being investigated: the environment's influence on conical intersections is being studied; water molecule dynamics near ions and in the grooves of DNA are being investigated; and a simulation of the formation of amino acid molecules on the surface of icy particles, of interest in the field of astrobiology, is being carried out. This work is having a broader impact on many areas of science from biology to astrobiology as well as through the training of graduate student researchers. Topic 1 will shed light on and provide a practical, useful description for excited to ground state transitions via conical intersections in polar environments, a very general phenomenon in all areas of chemistry, including biophotochemical phenomena such as vision. Topic 2 on water dynamics in hydration shells and DNA grooves will bring new insight into hydrogen bond dynamics and the microscopic details of e.g. ionic reactions and drug insertion into DNA. Topic 3 deals with aerosols of astrobiological and environmental significance, respectively related to a possible mechanism for synthesizing amino acids in the Interstellar Medium and to atmospheric ozone depletion. Each topic will provide training of students in the multi-faceted combination of techniques necessary to deal with complex condensed phase reactivity, and each provides features suitable for incorporation into modern interdisciplinary courses centered on physical chemistry.