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

ISBN-13: 9786138243014 / Angielski / Miękka / 2018 / 100 str.

Ndula Frankline Keming; Nyiang Kennet Nkungli

Opis

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.

O autorze

Frankline Keming, Ndula
Ndula Frankline Keming: Physical and Theoretical Chemistry. Chemistry Department. University of Dschang - Cameroon.