title: FT-IR, Laser-Raman spectra and quantum chemical calculations of methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate-A DFT approach.
abstract: In this study the experimental and theoretical vibrational frequencies of a newly synthesized anti-tumor and anti-inflammatory agent namely, methyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate 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, bond angles and torsion angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: highly parameterized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 03 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 and Research in Chemistry, Tumkur University, Tumkur 572103, Karnataka (State), India.
authors.forename: S
authors.initials: S
authors.lastname: Sreenivasa
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 Studies and Research in Chemistry, Tumkur University, Tumkur 572103, Karnataka (State), India.
authors.forename: K E
authors.initials: KE
authors.lastname: Manojkumar
authors.affiliation: Department of Studies and Research in Chemistry, Tumkur University, Tumkur 572103, Karnataka (State), India.
authors.forename: P A
authors.initials: PA
authors.lastname: Suchetan
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: D008956:Models, Chemical; D011758:Pyrroles / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D011758:Pyrroles
keywords: DFT; FT-IR; Laser-Raman; Pyrrole; Vibration