Synthesis and spectral characterization of hydrazone derivative of furfural using experimental and DFT methods

• Total energy distribution analysis.
• Natural bond orbital analysis.
• Non-linear optical behavior hydrazone derivatives.
• Band gap energy.
• Molecular electrostatic potential.

The Spectral Characterization of (E)-1-(Furan-2-yl) methylene)-2-(1-phenylvinyl) hydrazine (FMPVH) were carried out by using FT-IR, FT-Raman and UV–Vis., Spectrometry. The B3LYP/6-311++G(d, p) level of optimization has been performed on the title compound. The conformational analysis was performed for this molecule, in which the cis and trans conformers were studied for spectral characterization. The recorded spectral results were compared with calculated results. The optimized bond parameters of FMPVH molecule was compared with X-ray diffraction data of related molecule. To study the intra-molecular charge transfers within the molecule the Lewis (bonding) and Non-Lewis (anti-bonding) structural calculation was performed. The Non-linear optical behavior of the title compound was measured using first order hyperpolarizability calculation. The atomic charges were calculated and analyzed.

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