A Computational Mechanistic Study of an Aza-Michael Addition and a Paal-Knorr Reaction

Abstract

Computational chemistry is a rapid growing branch of chemistry that seeks to interpret chemical problems and predict chemical phenomena using mathematical approximations and computer programs. In the present work, we explored the mechanism and solvent effects of a regioselective Aza-Michael addition reaction and studied the Paal-Knorr reaction mechanism in water or choline chloride/urea deep eutectic solvent. Chapter 1 presents a general introduction to these two areas. Chapter 2 briefly introduces the theoretical background and methodologies used in this work. Chapter 3 presents the research efforts of a joint experimental and computational study of the solvent effects for regioselective Aza-Michael addition of an amine to 5-nitronaphthalene-1,4-dione acceptor using both ab initio and QM/MM methods. Finally, Chapter 4 reports preliminary results of Paal-Knorr reaction mechanism under water or choline chloride/urea deep eutectic solvent.