Synthesis, growth, structure, spectral, crystalline perfection and theoretical studies on (E)-N′-(diphenylmethylene)isonicotinohydrazide dihydrate crystals

Single crystals of (E)-N′-(diphenylmethylene)isonicotinohydrazide dihydrate have been grown by slow evaporation solution growth technique from ethanol at room temperature. The crystal belongs to triclinic system with the space group P1¯ and the cell parameters are, a = 8.679(5) Å, b = 9.753(5) Å, c = 11.007(5) Å and V = 871.8(8) Å3. The functional groups present in the molecule are confirmed by Fourier transform infrared spectroscopy and crystallinity by XRD. The crystals are transparent in the visible region and have a lower optical cut-off at ∼410 nm with a band gap energy of 3.14 eV, estimated by the application of Kubelka–Munk algorithm. The crystalline perfection as evaluated by high-resolution X-ray diffraction analysis reveals multi peaks. 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.