As computational chemistry moves from rationalization to prediction, the study of asymmetric synthesis now allows the application of computers in the search for chiral ligands. A particularly promising approach is the use of transition state force fields generated by the quantum guided molecular mechanics (Q2MM) method. In this presentation, the basics as well as newer refinements of the method will be discussed. The fast and accurate prediction of e.e.'s is demonstrated for the case of the industrially important Rh(I) catalyzed hydrogenation of enamides (see Fig. 1) as well as for several other transition metal and Lewis acid catalyzed reactions. Finally, novel applications in virtual screening are presented.

Computational predictions of stereoselectivity using Q2MM

246th National Meeting (2013)

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