Grant: Discovery Grants Program - Individual

Research in physical organic chemistry involves the kinetic and thermodynamic understanding of organic reactions. This involves the study of how fast bonds are broken and formed, and in which order before reactants are transformed into products, as well as the study of the proportions of all the participating species once the reaction is over, i.e., the equilibrium state is reached. This research is essential if, for example, better models for the study of global atmospheric contamination are to be developed or new drugs are to be designed or synthesized. Questions normally arise in trying to interpret experimental data that in most cases can only be approached from a theoretical perspective by means of high-level quantum-chemical methods. The theoretical approach to research in chemistry also allows the prediction of properties not yet measured. My research program in computational physical organic chemistry aims at clarifying controversial issues regarding the kinetic mechanism of certain organic reactions in the gas phase and in non-polar solvents, and at developing generalized ways of calculating the constants that characterize chemical equilibrium in polar solvents.