FT-IR, FT-Raman and DFT quantum chemical study on the molecular conformation, vibrational and electronic transitions of 1-(m-(trifluoromethyl)phenyl)piperazine

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2014, Vol.121, p.483-493
• Main Authors: Prabavathi, N., Nilufer, A., Krishnakumar, V.
• Format: Article
• Language: English
• Subjects: 1-(m-(Trifluoromethyl)phenyl)piperazine; Frontier molecular orbitals; FT-Raman spectra; FTIR; Vibrational analysis
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2013.10.102

[Display omitted] •DFT calculations provide significant result with high accuracy.•The molecular analysis with great insight gives reliable results to the researchers.•Comparison of experimental and theoretical data confirms the efficiency of calculations.•The MESP study provides detailed study of the compound. The FTIR and FT-Raman spectra of 1-(m-(trifluoromethyl)phenyl)piperazine [TFMPP] have been recorded in the region 4000–400cm−1 and 3500–100cm−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.