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Computational quantum chemistry has been increasingly employed toward rationalizing the
stereochemical outcome in catalytic 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 of our research is to gain molecular insights on the factors responsible for
stereoselectivity and to exploit such insights toward in silico design of novel asymmetric
catalysts.3
A number of examples wherein the conventional transition state models required
systematic refinements toward accounting the observed product distribution and
stereochemical outcome will be presented. Through this talk, we intend to propose the need
for a timely rethink on a number of working hypotheses on asymmetric induction that places
an over-emphasis on steric interaction. In general, the presentation would encompass a few
contemporary themes in the domain of asymmetric multi-catalytic reactions.4
Interesting
interpretations/rationalizations of experimental observations besides meaningful guidelines
for rational improvements in the design of asymmetric catalysts 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 be emphasized, rather than a labyrinth of
technical details |