Computational and experimental studies of nonlinear optical properties of acetohydrazide derivative

Organic nonlinear optical material N’-[(E)-(5-bromofuran-2-yl)methylidene]-2-(6-chloropyridin-3-yl)acetohydrazide (BCA) was synthesized by the reflux method, and single crystals were grown by slow evaporation technique. Optical absorbance was investigated by using UV–Vis–NIR spectrophotometer and obtained the optical transmission bandwidth (200 nm to 1100 nm), lower UV cut-off wavelength (333 nm), and optical band gap (3.30 eV) parameters. The second harmonic generation (SHG) efficiency of BCA was determined using Kurtz and Perry powder technique, and it was 1.3 times greater than that of the KDP crystal. Frontier molecular orbital (FMO) analyses of BCA were performed by density functional theory (DFT) with a B3LYP/3-21G basis set. Further, the nonlinear optical static and dynamic parameters (second and third-order) were computed to demonstrate the compound’s suitability for optoelectronic applications.