Theoretical studies on the reaction mechanisms of catalytic organic reactions

Abstract

This thesis deals with the mechanical studies of some reaction mechanisms of industrially important catalytic organic reactions, namely the nucleophilic alkylation of aldehyde via Titanium Taddolates and the condensation reaction of Bisphenol-A (BPA)from phenol and acetone via mercaptan catalysts. Through various QM computational methods, primarily DFT and ONIOM hybrid methods, several interesting mechanisms were elucidated and attempts made to explain such features which led to observed enantioselectivity and chemical yields.