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.
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.
authors.affiliation: Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
authors.forename: Y Sheena
authors.initials: YS
authors.lastname: Mary
authors.affiliation: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
authors.forename: C Yohannan
authors.initials: CY
authors.lastname: Panicker
authors.affiliation: Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karnataka, India.
authors.forename: M
authors.initials: M
authors.lastname: Sapnakumari
authors.affiliation: Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karnataka, India.
authors.forename: B
authors.initials: B
authors.lastname: Narayana
authors.affiliation: Industrial Chemistry Division, Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karnataka, India.
authors.forename: B K
authors.initials: BK
authors.lastname: Sarojini
authors.affiliation: Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia.
authors.forename: Abdulaziz A
authors.initials: AA
authors.lastname: Al-Saadi
authors.affiliation: Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium.
authors.forename: Christian
authors.initials: C
authors.lastname: Van Alsenoy
authors.affiliation: Department of Chemistry, Dr. H.S. Gour Central University, Sagar, M.P., India.
authors.forename: Javeed Ahmad
authors.initials: JA
authors.lastname: War
mesh_terms: D020134:Catalytic Domain; D004250:DNA Topoisomerases, Type II / Q000737:chemistry / Q000378:metabolism; D004583:Electrons; D006801:Humans; D006860:Hydrogen Bonding; D008024:Ligands; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D017711:Nonlinear Dynamics; D055620:Optical Phenomena; D011522:Protons; D011720:Pyrazoles / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity
chemical_list: D008024:Ligands; D011522:Protons; D011720:Pyrazoles; C031280:pyrazole; D004250:DNA Topoisomerases, Type II
keywords: DFT; FT-IR; MEP; Molecular docking; Pyrazoline