Synthesis, spectroscopic and DFT studies of Schiff based (E)-N′-(Benzo[d][1, 3]Dioxol-5-ylmethylene)nicotinohydrazide monohydrate single crystal: a promising organic nonlinear optical material

(E)-N'-(benzo[d][1, 3]dioxol-5-ylmethylene)nicotinohydrazide monohydrate (BDMNH) material was synthesized by Schiff based method. The BDMNH material crystalizes in monoclinic crystal system with a space group of P21/n. The molecular structure was confirmed by 1H-NMR and 13C-NMR spectrum. The BDMNH compound has two rings namely piperonal and pyridine. The carbon-carbon stretching vibrations of piperonal ring have been observed at 1567 cm−1 in FT-IR and 1590 cm−1 in FT-Raman. The H...H (34.6%) interaction occupies the highest portion in the total area of Hirshfeld surface. The peak is observed at 376 nm in the electronic spectrum of the title compound reveals that the transition is π-π*. The EHOMO and ELUMO values are found to be −5.27 eV and −1.57 eV, respectively. The oxygen atom O3 possess high negative charge (−0.3573) comparing with the other oxygen atoms like O5, O9 and O32. From the partial density of states (PDOS) spectrum, fragment orbitals (H, C, N, and O) are contributing to the molecular orbitals composition. The molecular orbital interactions σ (N8–C14) → σ*(C7–C15) and σ (C10–H22) → σ*(C14–C18) have the stabilization energy values of 22.87 and 26.48 kJ mol−1, respectively. The third order nonlinear absorption coefficient value β = 6.246 × 10−5 cm/W.