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

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 Pi and the cell parameters are, a = 8.9250(2) angstrom, b = 9.1540(2) angstrom, c= 10.87500(10)angstrom and V=797.88(3) angstrom(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 similar to 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 (beta) values. (C) 2014 Elsevier B.V. All rights reserved.