The goals of this research program are to develop computational methods to explore and predict stereoselective organic reactions. The research is to involve the study of the transition states of model reactions with quantum mechanics, and the use of the information obtained from these calculations to parameterize empirical force fields to perform computations on transition states of reactions involving a large numbers of atoms. The calculations are to be used to assist in understanding why stereoselective reactions are successful, and to use this information to design new reagents and reactions. The PI notes that some of the most useful stereoselective processes are under investigation and that these include the Sharpless asymmetric dihydroxylation with OsO4 and chincona alkaloid ligands, and the Jacobsen epoxidation with manganese salen catalysts. New reagents for epoxidation and a new general principle for 1,4 asymmetric induction are to be developed. The goals are to understand how these work, to devise quantitative computational models, and to predict improved ligands. Experimental tests of these predictions are to be made. The results are to be of considerable importance for the development of new methods for synthesis of enantiomerically pure pharmaceuticals.
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