Application of computational chemistry for the analysis and interpretation of complex catalytic reaction mechanisms

Abstract

Herein, I present the power and utility of computational chemistry and density functional theory (DFT) as pivotal tools in understanding and developing a wide range of chemical reactions. Examples of comprehensive studies of various reactions and mechanisms demonstrate how computational chemistry can lead to the identification of key reaction intermediates, factors governing reaction selectivity, and the rational design of new catalytic systems. By demonstrating the significant impact of computational chemistry on the fields of organic and inorganic chemistry, this dissertation emphasizes the growing importance of DFT and other computational methods as essential tools to improve our understanding of complex chemical reactions and contribute to the development of more sustainable and efficient catalytic reactions.