Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/12967
Title: Theoretical studies on the reaction mechanisms of catalytic organic reactions
Authors: LAU BOON WEI
Keywords: reaction mechanism, enantioselectivity, theoretical studies, catalytic, organic, computation
Issue Date: 29-Feb-2008
Source: LAU BOON WEI (2008-02-29). Theoretical studies on the reaction mechanisms of catalytic organic reactions. ScholarBank@NUS Repository.
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.
URI: http://scholarbank.nus.edu.sg/handle/10635/12967
Appears in Collections:Master's Theses (Open)

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