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- W2011771808 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." @default.
- W2011771808 created "2016-06-24" @default.
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- W2011771808 date "2015-02-01" @default.
- W2011771808 modified "2023-09-26" @default.
- W2011771808 title "Molecular structure and vibrational analysis of Trifluoperazine by FT-IR, FT-Raman and UV–Vis spectroscopies combined with DFT calculations" @default.
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- W2011771808 doi "https://doi.org/10.1016/j.saa.2014.08.100" @default.
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