Title
FT-IR, NBO, HOMO-LUMO, MEP analysis and molecular docking study of 1-[3-(4-Fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone FT-IR, NBO, HOMO-LUMO, MEP analysis and molecular docking study of 1-[3-(4-Fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Oxford ,
Subject
Chemistry
Source (journal)
Spectrochimica acta: part A: molecular and biomolecular spectroscopy. - Oxford
Volume/pages
136(2015) :B , p. 483-493
ISSN
1386-1425
ISI
000347585300042
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 1-[3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone have been investigated experimentally and theoretically. The geometrical parameters are in agreement with XRD data. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. From the MEP it is evident that the negative charge covers the carbonyl group and the positive region is over the remaining groups. The more electronegativity in the carbonyl group makes it the most reactive part in the molecule. First hyperpolarizability is calculated in order to find its role in nonlinear optics. From the molecular docking studies, it is evident that the fluorine atom attached to benzene ring and ethanone attached to the pyrazoline ring are crucial for binding and the compound might exhibit inhibitory activity against TPII and may act as anti-neoplastic agent. (C) 2014 Elsevier B.V. All rights reserved.
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