Author(s):
1. Said Abdelqadar Said:
Chemistry Department College of Science- Mosul University,Mosul-,Iraq
2. Omar A Shareef:
Chemistry Department College of Science- Mosul University,Mosul-,Iraq
3. 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.
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
References:
References are not available for this document.
Citations
Citations are not available for this document.