The number of reports on the use of small chiral organic molecules as catalysts and related computational efforts for understanding the origins of catalysis and selectivities keep growing at a breathtaking pace.[1] Synthetic chemists increasingly explore organocatalysts bearing multiple functional groups in their structure in relation to enzymes' multifunctional active sites.[2] This lecture will describe how theoretical active site models are used to shed light into the ambiguous active conformations, selectivities and mode of action of multifunctional organocatalysts with complex structures. [1]. Cheong, P.H.-Y.; Legault, C.Y.; Um, J.M.; Celebi-Olcum, N.; Houk, K.N. Chem. Rev. 2011, 111, 5042-5237. [2]. Knowles, R.R.; Jacobsen E.N. Proc. Natl. Acad. Sci. U. S. A. 2010, 107, 20678.

Exploring the origins of organocatalysis using theoretical, active-site models

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.