Measurement and Modeling Solvent Effects on Chemical Reactions

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Professor Dor Ben-Amotz of Purdue University is supported by the Experimental Physical Chemistry and International programs to perform experimental and theoretical studies on solvent effects on chemical reactions. These studies combine pressure and temperature dependent Raman measurements with Monte Carlo simulations, quantum calculations and the development of new theoretical approaches to solvation modeling (based on molecular hard sphere and generalized mean field approximations). Experimental studies include conformational reactions, such as the gauche-trans isomerization of alpha, beta-dihaloalkanes, and addition reactions, such as the condensation of methanol and acetone. The pressure work utilizes diamond anvil cells, making very high pressures possible. The theoretical component involves collaboration with Dr. Igor Omelyan of the National Academy of Science, Ukraine. The PI seeks a global model to quantify the effects of solvation on chemical reaction and partition thermodynamics. Solvation has extremely important industrial and biological applications, and studies of reactions in solution are much less advanced than those of reactions in the gas phase. A more complete theoretical understanding of this phenomenon could have an important impact.