Quantum mechanical (DFT) calculations on transition states give quantitative models of rates and stereoselectivities of a variety of asymmetric organocatalysis reactions. Qualitative models can then be generated that are useful for rationalization of experimental data and predictions of synthetically useful reactions. Studies of chiral phosphoric acid catalysis, vicinal diamine and cinchona catalysis, and chiral phase transfer catalysis will be described.

Modeling asymmetric organocatalysis

253rd National Meeting (2017)

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