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SUMMARY:Synergism between Theory and Experiments in Asymmetric Catalysis: 
 Transition State Modeling for Rationalizations and Catalyst Design  - Prof
 essor Raghavan B. Sunoj\, Department of Chemistry\, Indian Institute of Te
 chnology\, Bombay
DTSTART:20140619T131500Z
DTEND:20140619T144500Z
UID:TALK52514@talks.cam.ac.uk
CONTACT:Susan Begg
DESCRIPTION:Computational quantum chemistry has been increasingly employed
  toward rationalizing the stereochemical outcome of a diverse range of rea
 ctions.1 The approach typically involves the identification of kinetically
  significant transition states and intermediates. In our laboratory\, ab i
 nitio as well as DFT methods are employed to gain insights into carbon-car
 bon and carbon-heteroatom bond-forming reactions of immediate practical si
 gnificance.2 The key objective is in establishing the factors responsible 
 for stereoselectivity in such reactions and to employ those insights towar
 d in silico design of novel catalysts for potential asymmetric application
 s.3\nA number of examples wherein the conventional transition state models
  required systematic improvements toward accounting the observed product d
 istribution and stereochemical outcome will be presented. In general\, the
  presentation would encompass a few contemporary themes in the domain of o
 rgano- and organo-metallic catalysis. Interesting interpretations/rational
 izations of experimental observations besides meaningful guidelines for ra
 tional improvements in asymmetric catalysis would remain the key focus of 
 the presentation. The contents are designed to cater to a broad and divers
 e group of audience\; hence\, the chemical insights would receive more emp
 hasis\, rather than intricate technical details.\n\n[1] (a) Cheong\, P. H.
  –Y.\; Legault\, C. Y.\; Um\, J. M.\; Celebi-Olcum\, N.\; Houk\, K. N. C
 hem. Rev. 2011\, 111\, 5042. (b) Sunoj\, R. B. Wiley Interdisciplinary Rev
 iews: Comput. Mol. Sci. 2011\, 1\, 920.\n[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. C
 hem.\, Int. Ed. 2014\, 53\, 4432. (f) Anand\, M.\; Sunoj\, R. B.\; Schaefe
 r\, H. F. J. Am. Chem. Soc. 2014\, 136\, 5535.\n[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.\n\n
LOCATION:Unilever  Lecture Theatre\,  Department of Chemistry
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