title: FT-IR, Laser-Raman spectra and computational analysis of 5-Methyl-3-phenylisoxazole-4-carboxylic acid.
abstract: In this study the experimental and theoretical vibrational frequencies of a newly synthesized anti-tumor, antiviral, hypoglycemic, antifungal and anti-HIV agent namely, 5-Methyl-3-phenylisoxazole-4-carboxylic acid has been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths, bond angles and torsion angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parametrized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated by using the same theoretical calculations.
authors.affiliation: Department of Physics, Faculty of Art & Sciences, Bozok University, Yozgat 66100, Turkey; Sorgun Vocational School, Bozok University, Yozgat 66100, Turkey. Electronic address: yusufsert1984@gmail.com.
authors.forename: Yusuf
authors.initials: Y
authors.lastname: Sert
authors.affiliation: Department of Studies in Physics, Manasagangotri, University of Mysore, Mysore 570006, India.
authors.forename: M
authors.initials: M
authors.lastname: Mahendra
authors.affiliation: Department of Physics, Faculty of Art & Sciences, Bozok University, Yozgat 66100, Turkey.
authors.forename: S
authors.initials: S
authors.lastname: Keskinoğlu
authors.affiliation: Department of Studies in Physics, Manasagangotri, University of Mysore, Mysore 570006, India.
authors.lastname: Chandra
authors.affiliation: Department of Chemistry, Yuvaraja's College, University of Mysore, Mysore 570005, India.
authors.forename: N
authors.initials: N
authors.lastname: Srikantamurthy
authors.affiliation: Department of Chemistry, Yuvaraja's College, University of Mysore, Mysore 570005, India.
authors.forename: K B
authors.initials: KB
authors.lastname: Umesha
authors.affiliation: Department of Physics, Faculty of Art & Sciences, Erzincan University, Erzincan 24100, Turkey.
authors.forename: Ç
authors.initials: Ç
authors.lastname: Çırak
mesh_terms: D004583:Electrons; D007555:Isoxazoles / Q000737:chemistry*; D007834:Lasers; D008958:Models, Molecular; D008968:Molecular Conformation; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D007555:Isoxazoles; C000602358:5-methyl-3-phenylisoxazole-4-carboxylic acid
keywords: DFT; FT-IR; Isoxazole; Laser-Raman; Vibration