Vibrational spectroscopy investigation and density functional theory calculations on (E)-N′-(4-methoxybenzylidene) benzohydrazide

•FT-IR and FT-Raman spectral studies.•Total energy distribution analysis.•Prediction of hyperpolarizability.•Determination of band gap energy.•Molecular electrostatic potential.

The FT-IR, FT-Raman and UV–Vis spectra of the Schiff base compound (E)-N′-(4-methoxybenzylidene) benzohydrazide (MBBH) have been recorded and analyzed. The optimized geometrical parameters were calculated. The complete vibrational assignments were performed on the basis of TED of the vibrational modes, calculated with the help of SQM method. NBO analysis has been carried out to explore the hyperconjugative interactions and their second order stabilization energy within the molecule. The molecular orbitals (MO’s) and its energy gap were studied. The first order hyperpolarizability (β0) and related properties (β, α0, Δα) of MBBH are also calculated. All theoretical calculations were performed on the basis of B3LYP/6-311++G(d,p) level of theory.

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