title: Vibrational spectroscopy investigation using M06-2X and B3LYP methods analysis on the structure of 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one.
abstract: In this study, the experimental and theoretical vibrational frequencies of a newly synthesized bioactive agent namely, 2-Trifluoromethyl-10H-benzo[4,5]-imidazo[1,2-a]pyrimidin-4-one (TIP) have 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 the optimized geometric parameters (bond lengths and bond angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods 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 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 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 570 006, India.
authors.forename: M
authors.initials: M
authors.lastname: Mahendra
authors.affiliation: Department of Studies in Physics, Manasagangotri, University of Mysore, Mysore 570 006, India.
authors.lastname: Chandra
authors.affiliation: P.G. Department of Chemistry, Central College Campus, Bangalore University, Bangalore 560 001, India.
authors.forename: K
authors.initials: K
authors.lastname: Shivashankar
authors.affiliation: P.G. Department of Chemistry, Central College Campus, Bangalore University, Bangalore 560 001, India.
authors.forename: K B
authors.initials: KB
authors.lastname: Puttaraju
authors.affiliation: Department of Physics, Faculty of Art & Sciences, Bozok University, Yozgat 66100, Turkey.
authors.forename: H
authors.initials: H
authors.lastname: Doğan
authors.affiliation: Department of Physics, Faculty of Art & Sciences, Erzincan University, Erzincan 24100, Turkey.
authors.forename: Çagrı
authors.initials: Ç
authors.lastname: Çırak
authors.affiliation: Department of Physics, Faculty of Art & Sciences, Süleyman Demirel University, Isparta 32100, Turkey.
authors.forename: Fatih
authors.initials: F
authors.lastname: Ucun
mesh_terms: D006575:Heterocyclic Compounds, 3-Ring / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods
chemical_list: D006575:Heterocyclic Compounds, 3-Ring
keywords: FT-IR spectra; Imidazo; Laser-Raman spectra; Vibrational study