FT-IR and Computational Study of Di-2-pyridyl Ketone Nicotinoylhydrazone

Di-2-pyridyl ketone nicotinoylhydrazone was prepared by condensation between appropriate aldehyde/ketone with the respective acid hydrazide. The FT-IR spectrum is recorded and analysed. The vibrational frequencies were computed using the HF/6-31G(d) and B3LYP/6-31G(d) basis and compared with experimental data. The infrared intensities and first hyperpolarizability are reported. The calculated data suggest an extended π-electron delocalization over the pyridyl and nicotinoyl hydrazone moieties which are responsible for the nonlinearity of the molecule. Optimized geometrical parameters (DFT) of the title compound are in agreement with similar reported structures.