Theory of Chemical Reactions in Solution

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Professor James T. Hynes is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research in the theory of chemical reactions in solution. He is applying a combination of MD simulations, quantum theory, and analytical theory to obtain insights into the effects of solvation on the rates of chemical reactions. A number of new applications will be pursued including: 1) a treatment of the ionization of simple acids such as HCl and acetic acid; 2) proton transfers involving nitroalkanes and aryl nitroalkanes; 3) proton transfers for hydrogen chloride at the ice-air interface, and for sulfur dioxide at the air-water interface as a model for reactions involved in ozone depletion and acid rain. Hynes will also continue his longer term project involving the ionization of t-butyl chloride in aqueous solvent. Theories explaining the behavior of gas phase chemical reactions are now quite predictive for small molecular species. Although there is still much work in progress regarding energy transfer which occurs during the reactive collision process, most of the physics of the reactive encounter is well understood. However, by far the majority of reactions which are of interest to chemists take place in the solution phase, and by far the most important solvent is water. The effect which the presence of aqueous solvent has on a chemical reaction is much less well understood. Hynes is applying a combination of theory and computer simulations to determine the molecular nature of the solvent-solute interactions and their effects on the rates of chemical reactions in solution. He is also applying these theoretical methods to studies of important environmental problems such as acid rain and ozone depletion.