Synthesis, growth, DFT calculations, optical and electrical analysis of organic NLO single crystal of 3-nitroacetanilide

Single crystals of 3-Nitroacetanilide, an organic NLO material, were successfully prepared through slow evaporation solution growth method. The crystal structure (space group – P2 1 ), determined by single crystal X-ray diffraction (XRD) analysis, and exhibited a non-centrosymmetric arrangement. The functional groups were identified using FTIR analysis. The optimized structure and geometry parameters of the title compound were analyzed with B3LYP method and 6–311 g++(d, p) basis set. The chemical properties such as frontier orbital analysis, the molecule reactivity region (MEP) coloring map were analyzed. The thermal analysis may reveals the thermal stability upto 300 o C. The UV-Vis spectrum of the material exhibited a lower optical cut-off at 400 nm, indicating transparency in the visible region. The second harmonic generation (SHG) efficiency was determined using the Kurtz powder technique. Additionally, the dielectric behavior crystals were measured as functions of frequency and temperature, and the obtained results are thoroughly discussed.