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

Autor:	Chetna Dhonchak, Nivedita Agnihotri, Masrat Mohmad, Abhinay Thakur, Ashish Kumar
Rok vydání:	2022
Předmět:	Renewable Energy Sustainability and the Environment General Chemical Engineering General Earth and Planetary Sciences General Chemistry General Agricultural and Biological Sciences Biochemistry General Environmental Science
Zdroj:	Research Journal of Chemistry and Environment. 26:137-141
ISSN:	2278-4527 0972-0626
DOI:	10.25303/2606rjce137141
Popis:	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.
Databáze:	OpenAIRE
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