Physical Sciences and Mathematics Commons^™

Computational Chemistry Of Non-Covalent Interaction And Its Application In Chemical Catalysis, Vincent De Paul Nzuwah Nziko

All Graduate Theses and Dissertations, Spring 1920 to Summer 2023

Known to be weaker than conventional covalent bonds, non-covalent bonds, especially hydrogen bond, has shown to be of great importance in molecular structures such as DNA, RNA, proteins and other organic frameworks. In this dissertation, we looked at non-covalent interactions other than the hydrogen bond. Replacement of the bridging hydrogen atom in a typical hydrogen bond by other atoms such a halogen, chalcogen and tetrel lead to the formation of interactions which are comparable in strength to the hydrogen bond. Unlike the hydrogen bond which arises mainly from electrostatics, these unconventional interactions mostly result from induction. Besides studying the fundamentals …