(423a) Computational Investigations Of Enantioselective Organocatalysis
AIChE Annual Meeting
2007
2007 Annual Meeting
Enantioselective Catalysis Topical
Invited: Plenary Session on Enantioselective Catalysis
Wednesday, November 7, 2007 - 12:30pm to 1:00pm
Density functional theory and QM/MM methods, combining density functional theory and semi-empirical quantum mechanics, have been used to rationalize and predict the mechanisms and stereoselectivities of organocatalytic reactions. Proline and other amino acids, chiral amines, alcohols and thioureas are among the organocatalysts studied.