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Synergism between Theory and Experiments in Asymmetric Catalysis: Transition State Modeling for Rationalizations and Catalyst Design

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Computational quantum chemistry has been increasingly employed toward rationalizing the stereochemical outcome of a diverse range of reactions.1 The approach typically involves the identification of kinetically significant transition states and intermediates. In our laboratory, ab initio as well as DFT methods are employed to gain insights into carbon-carbon and carbon-heteroatom bond-forming reactions of immediate practical significance.2 The key objective is in establishing the factors responsible for stereoselectivity in such reactions and to employ those insights toward in silico design of novel catalysts for potential asymmetric applications.3 A number of examples wherein the conventional transition state models required systematic improvements toward accounting the observed product distribution and stereochemical outcome will be presented. In general, the presentation would encompass a few contemporary themes in the domain of organo- and organo-metallic catalysis. Interesting interpretations/rationalizations of experimental observations besides meaningful guidelines for rational improvements in asymmetric catalysis would remain the key focus of the presentation. The contents are designed to cater to a broad and diverse group of audience; hence, the chemical insights would receive more emphasis, rather than intricate technical details.

[1] (a) Cheong, P. H. –Y.; Legault, C. Y.; Um, J. M.; Celebi-Olcum, N.; Houk, K. N. Chem. Rev. 2011, 111, 5042. (b) Sunoj, R. B. Wiley Interdisciplinary Reviews: Comput. Mol. Sci. 2011, 1, 920. [2] (a) Shinisha, C. B.; Sunoj, R. B. J. Am. Chem. Soc. 2010, 132, 12135. (b) Sharma, A. K.; Sunoj, R. B. Angew. Chem. Int. Ed. 2010, 49, 9373. (c) Sharma, A. K.; Sunoj, R. B. Chem. Commun. 2011, 47, 5759. (d) Jindal, G.; Sunoj, R. B., Chem. Eur. J. 2012, 18, 7045. (e) Jindal, G.; Sunoj, R. B., Angew. Chem., Int. Ed. 2014, 53, 4432. (f) Anand, M.; Sunoj, R. B.; Schaefer, H. F. J. Am. Chem. Soc. 2014, 136, 5535. [3] (a) Shinisha, C. B.; Sunoj, R. B. Org. Biomol. Chem. 2007, 5, 1287. (b) Shinisha, C. B.; Sunoj, R. B. Org. Lett. 2009, 11, 3242. (c) Jindal, G.; Sunoj, R. B. Org. Bimol. Chem. 2014, 12, 2745.

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