Synthesis, structural and spectral analysis of (E)-N′-(4-Methoxybenzylidene)pyridine-3-carbohydrazide dihydrate by density functional theory

Abstract

New nonlinear optical crystal, (E)-N′-(4-Methoxybenzylidene)pyridine-3-carbohydrazide dihydrate (MBP3CD 2H2O) has been synthesized and grown as a single crystal by the slow evaporation solution growth technique. The compound was characterized by FTIR (4000–400cm−1), FT-Raman (3500–50cm−1) and UV–Vis (800–200nm) spectroscopy. The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of MBP3CD 2H2O have been investigated experimentally and theoretically using Gaussian03 software package were performed using B3LYP method with the 6-31G(d,p) basis set. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using Natural Bond Orbital (NBO) analysis. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of nonlinear optics. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. In addition, molecular electrostatic potential (MEP), frontier molecular orbital (FMO) analysis were investigated using theoretical calculations. The chemical reactivity and thermodynamic properties (heat capacity, entropy and enthalpy) of MBP3CD 2H2O at different temperature are calculated.