Experimental FT-IR, Laser-Raman and DFT spectroscopic analysis of 2,3,4,5,6-Pentafluoro-trans-cinnamic acid

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 128; pp. 119 - 126
• Main Authors: Sert, Yusuf, Doğan, Hatice, Navarrete, Angélica, Somanathan, Ratnasamy, Aguirre, Gerardo, Çırak, Çağrı
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 15.07.2014
• Subjects: Cinnamates - chemical synthesis; Cinnamates - chemistry; FT-IR spectra; Hydrocarbons, Fluorinated - chemical synthesis; Hydrocarbons, Fluorinated - chemistry; Laser-Raman spectra; Models, Molecular; Molecular Structure; Pentafluoro-trans-cinnamic acid; Spectroscopy, Fourier Transform Infrared - methods; Spectrum Analysis, Raman - methods; Vibrational study; Laser-Raman spectra; FT-IR spectra; Vibrational study; Pentafluoro-trans-cinnamic acid
• ISSN: 1386-1425; 1873-3557
• DOI: 10.1016/j.saa.2014.02.122

[Display omitted] •The FT-IR and Laser-Raman spectra of the title compound were recorded in solid phase.•The optimized geometry and vibrational frequencies were calculated for the first time.•The HOMO–LUMO energies and related molecular properties were evaluated. 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 (4000–400cm−1) and Laser-Raman spectra (4000–100cm−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.