In Silico Design and Structural Analysis of Some Planar Hypercoordinate Clusters and Viability of Quadruple Bonding with Main Group Elements

Abstract

newline Recent technical advancements have led to the development of numerous computational software packages. As a result, many current chemical concerns are now better understood thanks to these softwares. For instance, computational methods help in determining the structure of transition states as well as in exploring reaction processes and routes, both of which were previously a limitation of experimental approaches. Consequently, computational methods support experiments and are crucial to contemporary research. newlineThere are five chapters in the current thesis. Out of these, chapter 2 and chapter 4 contains two sub-chapters. The first chapter provides an introduction of the theoretical methods used as well as the development of density functional theory. newline