title: FT-IR, FT-Raman and DFT quantum chemical study on the molecular conformation, vibrational and electronic transitions of 1-(m-(trifluoromethyl)phenyl)piperazine.
abstract: The FTIR and FT-Raman spectra of 1-(m-(trifluoromethyl)phenyl)piperazine [TFMPP] have been recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands of the compound was obtained by the density functional theory using 6-311++G(d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. A detailed interpretation of the infrared and Raman spectra were also reported based on potential energy distribution (PED). UV-Vis spectrum of the compound was recorded and the electronic properties HOMO and LUMO energies were measured by TD-DFT approach. Furthermore, molecular electrostatic potential is performed and also the calculated HOMO and LUMO energies show that charge transfer occurs within the molecule.
authors.affiliation: Department of Physics, Sri Sarada College for Women (Autonomous), Salem 636 016, India. Electronic address: n.prabavathi@yahoo.co.in.
authors.forename: N
authors.initials: N
authors.lastname: Prabavathi
authors.affiliation: Department of Physics, Sri Sarada College for Women (Autonomous), Salem 636 016, India.
authors.forename: A
authors.initials: A
authors.lastname: Nilufer
authors.affiliation: Department of Physics, Periyar University, Salem 636 011, India.
authors.forename: V
authors.initials: V
authors.lastname: Krishnakumar
mesh_terms: D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D010879:Piperazines / Q000737:chemistry*; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013696:Temperature; D014732:Vibration
chemical_list: D010879:Piperazines; C018406:1-(3-trifluoromethylphenyl)piperazine
keywords: 1-(m-(Trifluoromethyl)phenyl)piperazine; FT-Raman spectra; FTIR; Frontier molecular orbitals; Vibrational analysis