Theoretical Study for Isomerization of Some 2´-Hydroxychalcone Derivative by Using DFT Calculation

Said, Said Abdelqader; Shareef, Omar Adil; Majed, Zainab W

doi:10.21608/ejchem.2020.34194.2716

Theoretical Study for Isomerization of Some 2´-Hydroxychalcone Derivative by Using DFT Calculation

Document Type : Original Article

Authors

¹ Department of Chemistry, College of Science, Mosul University, Mosul, Iraq

² Department of Chemistry, University of Mosul, College of Science, Mosul-Iraq

³ Department of New and Renewable Energies ,College of Scienc

10.21608/ejchem.2020.34194.2716

Abstract

In this work we present a study about the molecular structure and electrochemical behavior of a series of substituted 2´-hydroxychalcones and their conversion to the corresponding flavanones. The study was performed using density function theory (DFT) based on B3YLP with 6-311G basis set was used in order to investigate the effect of the electronic and structure properties for the isomerization process. Reactants, intermediates and products have an equilibrium state and one transition state that possess one imaginary frequency. The optimized structure, total energies ,hardness ,polarizability ,chemical potential and electrophilicity index were calculated.
The relative energy calculated using DFT corresponds with those calculated in a practical way by the use of HPLC technique, the hardness profile along the reaction path in agreement with maximum hardness principle, and the minimum polarizability principle is obeyed in all cases.

Keywords