Quantum chemical computations, vibrational spectroscopic studies, NLO and NBO/NLMO analysis of o-chlorobenzohydrazide

• The FT-IR and FT-Raman spectra of the title compound have been recorded.
• Optimized geometry, vibrational frequencies are obtained.
• The first hyperpolarizability has been determined.
• The FMOs have been visualized.
• Stability of the molecule has been analyzed using NBO and NLMO analysis.

The molecular vibrations of o-chlorobenzohydrazide (OCBH) have been investigated in polycrystalline sample, at room temperature, by recording Fourier transform infrared (FT-IR) and FT-Raman spectroscopies. The complete vibrational assignment and analysis of the fundamental modes was carried out using the experimental 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 HF and DFT/B3LYP calculations employing 6-311++G(d,p) basis set. The 1H and 13C NMR chemical shifts have been simulated. Thermodynamic properties have been calculated at different temperatures. 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.

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