Exploring the electronic structure of redox non-innocent ligands: a theoretical study

Abstract

This dissertation presents a comprehensive study on redox non-innocent ligands found in bioinorganic complexes and various chemical reactions, and their effects on molecular properties. In particular, redox non-innocence of hydroxyl, bis(imino)pyridine, and nitric oxide were thoroughly investigated using quantum chemical methods such as density functional theory and a first-principle multiconfigurational self-consistent field method to provide in-depth understanding of the electronic structure, determination of the oxidation state of the metal, and prediction of chemical reactivity and properties as well as experimental studies to validate the theoretical predictions.