title: Infrared spectrum, structural and optical properties and molecular docking study of 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde.
abstract: The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde have been investigated experimentally and theoretically. The title compound was optimized using at HF and DFT levels of calculations. The B3LYP/6-311++G(d,p) (5D,7F) results and in agreement with experimental infrared bands. The normal modes are assigned using potential energy distribution. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using natural bonding orbital analysis. The frontier molecular orbital analysis is used to determine the charge transfer within the molecule. From molecular electrostatic potential map, it is evident that the negative electrostatic potential regions are mainly localized over the carbonyl group and mono substituted phenyl ring and are possible sites for electrophilic attack and, positive regions are localized around all para substituted phenyl and pyrazole ring, indicating possible sites for nucleophilic attack. First hyperpolarizability is calculated in order to find its role in nonlinear optics. The geometrical parameters are in agreement with experimental data. From the molecular docking studies, it is evident that the fluorine atom attached to phenyl ring and the carbonyl group attached to pyrazole ring are crucial for binding and the results draw us to the conclusion that the compound might exhibit phosphodiesterase inhibitory activity.
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: C
authors.initials: C
authors.lastname: Van Alsenoy
authors.affiliation: Department of Chemistry, Dr. H.S. Gour Central University, Sagar, M.P. 470003, India.
authors.forename: Javeed Ahmad
authors.initials: JA
authors.lastname: War
authors.affiliation: X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, Penang 11800, Malaysia; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.
authors.forename: H K
authors.initials: HK
authors.lastname: Fun
mesh_terms: D000447:Aldehydes / Q000737:chemistry*; D002384:Catalysis; D003460:Crystallization; D008024:Ligands; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D017711:Nonlinear Dynamics; D055620:Optical Phenomena; D011720:Pyrazoles / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity
chemical_list: D000447:Aldehydes; D008024:Ligands; D011720:Pyrazoles
keywords: DFT; FT-IR; MEP; Molecular docking; Pyrazoline