Synthesis, structure, spectral, thermal and first-order molecular hyperpolarizability of 4-benzoylpyridine isonicotinyl hydrazone monohydrate single crystals

摘要

Single crystals of 4-benzoylpyridine isonicotinyl hydrazone monohydrate were grown by slow evaporation solution growth technique from ethanol at room temperature. It belongs to triclinic system with space group P~(-1) and the cell parameters are, a = 8.9250(2) ?, b = 9.1540(2) ?, c = 10.87500(10) ? and V = 797.88(3) ?~3. Powder XRD closely resembles with that of simulated pattern from single crystal XRD. The characteristic functional groups present in the molecule are confirmed by FT-IR and FT-Raman analyses. The crystal is transparent in the visible region having a lower optical cut-off at -420 nm and the band gap energies are estimated by the application of Kubelka-Munk algorithm. Thermal analysis by TG/ DTA indicates the stability of the material. The scanning electron microscopy studies reveal the surface morphology of the as-grown crystal. Mass spectrometry provides information pertaining to the structure and molecular weight of the compound. Theoretical calculations were performed using Hartree-Fock method with 6-31G(d,p) as the basis set for to derive the optimized geometry, dipole moment and first-order molecular hyperpolarizality (β) values.