Crystal growth, spectroscopic and theoretical investigation of nonlinear optical 2‑bromo-4-nitroaniline single crystals for NLO and optoelectronic applications

Abstract

The non-centrosymmetric space group, organic NLO single crystal of 2‑bromo-4-nitroaniline (2B4NA) was prosperously developed by slow evaporation method at 40 °C. Grown 2B4NA was orthorhombic structure with Pna21 space group was recognised by single crystal XRD analysis. An intermolecular contact of 2B4NA was visually analysed by Hirshfeld surface analysis. Active functional groups were confirmed by vibrational FT-IR, FT-Raman spectral analysis. An electron delocalization, hydrogen bond interactions and charge transfer during the chemical reactions of 2B4NA molecule were theoretically studied by NBO and Natural population charge analysis. Electronic transition and optical property were evaluated by UV-Visible spectral analysis and the theoretical spectrum was computed by TD-DFT level with CAM B3LYP approach. HOMO-LUMO and MESP analysis was visualised the chemical reactivity of the molecule. Thermal TG/DTA and mechanical micro hardness analyses were revealed the thermal and mechanical properties of the 2B4NA crystal. Laser beam irradiated LDT analysis was expressed the laser utility limitation of the 2B4NA crystal. The NLO second harmonic generation efficiency was tested by Kurtz Perry powder method.