Grant: Discovery Grants Program - Individual

The proposed research in physical organic chemistry applies theoretical methods in chemistry to the calculation of kinetic and thermodynamic properties of organic systems, some of which are of environmental relevance. Our research aims at clarifying controversial issues regarding the kinetic mechanism of certain organic reactions that normally take place in non-polar solvents and for which ionic mechanisms are assumed. We are also interested in deriving generalized ways of calculating equilibrium constants in solution and in the development of methodologies for the accurate theoretical prediction of partition coefficients of persistent organic pollutants.