Professor William Jorgensen is supported by a grant from the Theoretical and Computational Chemistry Program to study organic reactions and host/guest chemistry in solution. Ab initio quantum mechanical calculations will be performed to obtain minimum energy reaction paths in the gas phase as well as energetic and structural data on gas-phase complexes that contribute to the development of solute-solvent intermolecular potential functions. Solvent effects will be examined through Monte Carlo statistical mechanics simulations for the reactions in solution. Diels-Alder reactions with various dienophiles and under high pressure conditions as well as Claisen rearrangement reactions will be studied. Host/guest interactions will also be studied in an effort to compute the relative and absolute free energies of binding in solution. %%% Most important chemical reactions take place in solution, yet most of the theoretical knowledge regarding the molecular details of chemical reactions has been obtained for reactions in the gas phase. Professor Jorgensen's theoretical research deals with the effects of solvation on important synthetic organic reactions. He is using statistical mechanics and computer simulations to study the effects which various solvents have on the rates of these reactions.
