DFT Calculations in Asymmetric Catalytic Reaction Systems

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Asymmetric catalysis presents exciting opportunities for the efficient and environmentally friendly manufacture of pharmaceuticals, pharmaceutical intermediates, and fine chemicals. Recent advances in the area of organocatalysis / reactions employing metal-free catalysts / have opened up further opportunities not only for practical application but also for studies aimed at fundamental understanding of chemical reactivity. Most notably, results from this work have begun to touch upon intriguing questions about the origin of chemical complexity from the austere chemical environment of the prebiotic world. This work aims to add an important theoretical component to ongoing synthetic and mechanistic studies of asymmetric organocatalytic reactions.