Review Paper:
DFT Studies of
Zr(IV) - 3-Hydroxy-2-[2’-(5’-methylthienyl)]-4H-chromen-4-one Complex
Dhonchak Chetna, Agnihotri Nivedita, Mohmad Masrat, Thakur Abhinay and Kumar Ashish
Res. J. Chem. Environ; Vol. 26(6); 137-141;
doi: https://doi.org/10.25303/2606rjce137141; (2022)
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.
