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Principles Of Chemical Reactivity On The Diels-Alder Reaction In Ionic Liquids And Lewis Acid Catalysis Using Large-Scale Computations, Orlando Acevedo

Electronic Theses and Dissertations

My Ph.D. dissertation describes three different external influences on pericyclic reactions: (1) ionic liquids, (2) Lewis acids and (3) bis(oxazoline)-Cu(II) complexes. (1) Ionic liquids deliver enhanced rates and endo/exo selectivities on the Diels-Alder reaction. The goal is to establish a firm understanding of the molecular interactions that give rise to the observed rate and selectivity enhancements. In order to accomplish our goal, we have used density functional theory methodology, specifically the Becke three parameter with Lee, Yang and Parr corrections at the 6-31G(d), to describe short-range effects, and have created new force field parameters using CHARMM to allow faster classical …