DFT study of dinuclear metal complexes of Oxadiazoles. Theoretical and Computational Chemistry

      Аннотация: The purpose of this short book is to apply Density Functional Theory (DFT) to study the effects of different central metal atoms (Copper, Cadmium and Zinc) on some properties of complexes. The huge and cumbersome ligand used in this book is 2, 2’-(1, 3, 4-oxadiazole-2, 5-diyl) diphenol. In this book, DFT is used to study some important properties of the metal complexes such as Geometrical, Energetic, Thermochemical, Electronic and vibrational properties. Two sets of dinuclear metal complexes clearly studied in this book are HOMODINUCLEAR and HETERODINUCLEAR complexes.

Ключевые слова: Density functional theory, Dinuclear metal complexes, Oxadiazoles, Thermochemical properties, electronic properties, Vibrational properties, Geometrical properties, Energetic properties