Density functional theory based mechanistic insights into some nucleophilic addition substitution reactions

Abstract

Each chapter of the thesis reports theoretical studies on nucleophilic addition/substitution reactions that are of immense significance in synthetic organic chemistry. The conclusive results obtained in all the studies are sufficiently backed by various evidences such as reaction energy profiles, charge analysis, solvent/substitution effect, frontier molecular orbital analysis and IRC calculations. It is believed that the work embodied in the thesis will be pertinent in guiding the experimental chemists to understand as well as to design the efficient reaction routes for the reported reactions. newline