Quantum chemical studies on synthesis, characterization and third order nonlinear optical properties of (E)-2-(benzo[d][1,3]dioxol-5-ylmethylene)hydrazinecarboxamide single crystal

(E)-2-(benzo[d][1,3]dioxol-5-ylmethylene)hydrazinecarboxamide (BDMHC) molecule has been synthesized by Schiff base method. A single crystal of BDMHC has been grown by slow evaporation technique. Spectroscopic and computational studies of BDMHC was evaluated using different techniques such as FT-IR, FT-Raman, NMR (¹H, ¹³C), Z-scan and NBO. Density functional theory (DFT) calculations were performed at B3LYP/6-311 ++G (d,p) level to understand vibrational frequency of BDMHC at ground state structure. Hyperconjugative interaction energies of BDMHC was determined by using natural bond orbital (NBO) and non-linear optical (NLO) properties. Furthermore, the 3D Hirshfeld surfaces and the associated 2D fingerprint plots have been analyzed for its intra and inter molecular interactions. The nonlinear optical susceptibility (χ³ = 1.24 × 10⁻⁶ esu), nonlinear refractive index (n₂) and nonlinear optical absorption coefficient (β = 3.84 × 10⁻⁵ cm/W) were estimated by Z-scan technique and these results signify BDMHC has promising NLO applications.