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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Al-Saadi, Abdulaziz A. Van Alsenoy, Christian Panicker, C. Yohannan Narayana, B. Sapnakumari, M. Sarojini, B. K. Mary, Y. Sheena War, Javeed Ahmad |
| Description | Country affiliation: India Author Affiliation: Mary YS ( Department of Physics, Fatima Mata National College, Kollam, Kerala, India.); Panicker CY ( Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.); Sapnakumari M ( Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karnataka, India.); Narayana B ( Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karnataka, India.); Sarojini BK ( Industrial Chemistry Division, Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karnataka, India.); Al-Saadi AA ( Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia.); Van Alsenoy C ( Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium.); War JA ( Department of Chemistry, Dr. H.S. Gour Central University, Sagar, M.P., India.) |
| 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. |
| ISSN | 13861425 |
| Volume Number | 136 Pt B |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-02-05 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Electrons Molecular Docking Simulation Pyrazoles Chemistry Static Electricity Catalytic Domain Dna Topoisomerases, Type Ii Metabolism Humans Hydrogen Bonding Ligands Molecular Conformation Nonlinear Dynamics Optical Phenomena Protons Spectroscopy, Fourier Transform Infrared Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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