DFT Studies of Zr(IV) - 3-Hydroxy-2-[2’-(5’-methylthienyl)]-4H-chromen-4-one Complex

Abstract

Various approaches to solve the Schrödinger equation have evolved since the advent of quantum mechanics in 1920s and the introduction of the Schrödinger equation in 1926. The initially impossible solution of Schrödinger equation is made possible by breakthroughs in computing approaches like Density functional theory (DFT). DFT is a useful technique for investigating the molecular characteristics of metal complex systems. It is based on the idea that the exact energy can be calculated using only the electron density over the molecular system. The goal of this work is to investigate the structural characteristics of zirconium complex using contemporary density functional theory methods. The method has successfully been used to evaluate the metal ligand interactions and chemical reactivity of the complex of zirconium in tetravalent state with 3-hydroxy-2-[2’-(5’-methylthienyl)]-4H-chromen-4-one using reactivity descriptors.