Synthesis, Growth and Characterization of Benzophenone-4-methoxybenzoylhydrazone Single Crystals

Abstract

Structural analysis of single crystals of benzophenone-4-methoxybenzoylhydrazone, grown by conventional slow evaporation solution growth technique from ethanol at room temperature, belong to monoclinic system with the space group P2 1 /c and the cell parameters are, a = 8.8380(4) Å, b = 10.0767(4) Å, c = 19.8146(9) Å and V = 1736.88(13) Å 3 . The functional groups present in the molecule are confirmed by FT-IR and FT-Raman spectral analyses. The 1 H and 13 C signals are confirmed by nuclear magnetic resonance spectroscopy. The powder X-ray diffraction study reveals the crystallinity of the as-grown crystal and it is compared with that of the simulated one. Mass spectrometry provides information pertaining to the structure and molecular weight of the compound. Good transmittance in the visible region is observed and the band gap energy is estimated using diffuse reflectance data by the application of Kubelka-Munk algorithm. Thermal analysis reveals the purity of the crystal. The scanning electron microscopy (SEM) studies reveal the surface morphology of the asgrown crystal. Theoretical calculations were performed using density functional theory (DFT) employing B3LYP functional and 6-31G(d,p) level as the basis set for to derive the optimized geometry, dipole moment, Mulliken charge population, HOMO-LUMO energies and first-order molecular hyperpolarizality (β) values. The optimized geometry closely resembles the ORTEP.