RUI: Early Influences on the Outcome of Chemical Reactions - the Importance of Intermolecular Interactions

Mount Holyoke College, South Hadley MA

Investigators

Abstract

In this RUI project funded by the Physical Chemistry Program of the Chemistry Division, Helen Leung of Mt. Holyoke College will pursue a program of research using Fourier transform microwave (FTMW) spectroscopic techniques to study intermolecular interactions in weakly bound complexes. The high-resolution spectra obtained will be used to determine the structure, quadrupole coupling constants, effects of nuclear electric field gradients, and information about the potential energy surfaces of complexes involving imidazole or the hydroxyl radical. The nitrogen quadrupole coupling constants will provide a measure of the pertubations to the electron distributions arising from intermolecular interactions in the complexes. The distortion of electron clouds in weakly bound complexes, such as those examined in this project, may affect such diverse phenomena as regulatory processes in biochemical systems or the initiation of a chemical reaction. The structures of the imidazole complexes being examined reflect an interplay of several forces, and they can provide a sensitive test of current computational methods. The studies of the various OH complexes can have a large impact on understanding the reaction dynamics of the OH radical, and thus they can aid in understanding how to make combustion reactions more efficient. Results from this project will also provide information useful in other areas, such as atmospheric science.