title: Experimental FT-IR, Laser-Raman and DFT spectroscopic analysis of 2,3,4,5,6-Pentafluoro-trans-cinnamic acid.
abstract: In this study, the experimental and theoretical vibrational frequencies of a newly synthesized 2,3,4,5,6-Pentafluoro-trans-cinnamic acid 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 optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parameterized, 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 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 with the results in the literature. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and depicted.
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 Physics, Faculty of Art & Sciences, Bozok University, Yozgat 66100, Turkey.
authors.forename: Hatice
authors.initials: H
authors.lastname: Doğan
authors.affiliation: Centro de Graduados e Investigación del Instituto Tecnológico de Tijuana, Apdo. Postal 1166, 22500 Tijuana, B.C., Mexico.
authors.forename: Angélica
authors.initials: A
authors.lastname: Navarrete
authors.affiliation: Centro de Graduados e Investigación del Instituto Tecnológico de Tijuana, Apdo. Postal 1166, 22500 Tijuana, B.C., Mexico.
authors.forename: Ratnasamy
authors.initials: R
authors.lastname: Somanathan
authors.affiliation: Centro de Graduados e Investigación del Instituto Tecnológico de Tijuana, Apdo. Postal 1166, 22500 Tijuana, B.C., Mexico.
authors.forename: Gerardo
authors.initials: G
authors.lastname: Aguirre
authors.affiliation: Department of Physics, Faculty of Art & Sciences, Erzincan University, Erzincan 24100, Turkey.
authors.forename: Çağrı
authors.initials: Ç
authors.lastname: Çırak
mesh_terms: D002934:Cinnamates / Q000138:chemical synthesis / Q000737:chemistry*; D006845:Hydrocarbons, Fluorinated / Q000138:chemical synthesis / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods
chemical_list: D002934:Cinnamates; D006845:Hydrocarbons, Fluorinated
keywords: FT-IR spectra; Laser-Raman spectra; Pentafluoro-trans-cinnamic acid; Vibrational study