A density functional theory study of the isomerization of substituted 2'-hydroxychalcones to the corresponding flavanones | Journal of Chemical Society of Pakistan 2021

Author(s)

Said Abdelqadar Said Chemistry Department College of Science- Mosul University,Mosul-,Iraq

Omar A Shareef Chemistry Department College of Science- Mosul University,Mosul-,Iraq

Abdulkhalik S. Alkazzaz Chemistry Department College of Science- Mosul University,Mosul-,Iraq

Abstract

The transformation of 2'-hydroxychalcones to their corresponding flavanones was studied theoretically by the use of the density functional theory (DFT) with B3-LYP/ 6-311G basis set to get important information about the role of both of electronic and structural properties in this process. The obtained energies were found to be in agreement with our previous results that obtained from HPLC studies. The estimated hardness, polarizability, and electrophilicity profiles were found to obey the maximum hardness principle (MHP), minimum polarizability principle (MPP), and the minimum electrophilicity principle (MEP) respectively. Flavanone ring closure was found to be the rate-determining step.

Publication Details

Page(s) 25-33

DOI DOI not available

Published Journal: Journal of Chemical Society of Pakistan, Volume: 43, Issue: 1, Year: 2021

Keywords

hardness Chalcones Flavanones Electrophilicity Isomerization Polarizability

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