title: Molecular structure and vibrational analysis of Trifluoperazine by FT-IR, FT-Raman and UV-Vis spectroscopies combined with DFT calculations.
abstract: The complete vibrational assignment and analysis of the fundamental vibrational modes of Trifluoperazine (TFZ) was carried out using the experimental FT-IR, FT-Raman and UV-Vis data and quantum chemical studies. The observed vibrational data were compared with the wavenumbers derived theoretically for the optimized geometry of the compound from the DFT-B3LYP gradient calculations employing 6-31G (d,p) basis set. Thermodynamic properties like entropy, heat capacity and enthalpy have been calculated for the molecule. The HOMO-LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using natural bond orbital (NBO) and natural localized molecular orbital (NLMO) analysis. Important non-linear properties such as first hyperpolarizability of TFZ have been computed using B3LYP quantum chemical calculation.
authors.affiliation: Department of Physics, Pachaiyappa's College, Chennai 600030, India. Electronic address: rajesh.ncc5coy@gmail.com.
authors.forename: P
authors.initials: P
authors.lastname: Rajesh
authors.affiliation: Research & Development, St. Peter's Univerisity, Avadi, Chennai 600054, India.
authors.forename: S
authors.initials: S
authors.lastname: Gunasekaran
authors.affiliation: Department of Physics, Pallavan College of Engineering, Kanchipuram 631502, India.
authors.forename: T
authors.initials: T
authors.lastname: Gnanasambandan
authors.affiliation: Department of Physics, L.N. Govt. Arts College, Ponneri 601204, India.
authors.forename: S
authors.initials: S
authors.lastname: Seshadri
mesh_terms: D014150:Antipsychotic Agents / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014268:Trifluoperazine / Q000737:chemistry*
chemical_list: D014150:Antipsychotic Agents; D014268:Trifluoperazine
keywords: FT-IR; FT-Raman; NBO; UV–Vis