My primary interest is in computational chemistry and molecular visualization. I am currently focused on understanding how solvent environment shifts equilibrium concentrations in the keto-enol tautomerism of acetylacetone. The equilibrium concentrations of different tautomers (tautomers are isomers which differ in the position of electrons and protons within the compound) can be influenced by changing the conditions of a solution (e.g. dielectric strength). Most reactions take place in solutions and it is important to understand solute-solvent effects that effect equilibrium and can lead to different reaction outcomes. We investigate these solute-solvent effects at the molecular level combining high-level computational calculations and statistical modeling of conformers.
My secondary interest is using high level molecular orbital calculations to model mechanisms of proton transfer between carbon acids and methoxide in the gas phase and solution. Our group attempts to model the solvent effects of methanol molecules on the overall mechanism of the proton transfer reaction. To mimic these solution effects, microsolvation methods are employed, and my group's second project deals with modeling methanol clusters up to 20 molecules.