Study on growth, electronic structure, topological and nonlinear optical properties of semi organic material sodium sulfanilate dehydrate

Sodium sulfanilate dehydrate, organic nonlinear optical single crystals were grown by slow evaporation solution technique. The cell parameters of SSDH were confirmed from single crystal X-ray diffraction analysis. Nonlinear optical activity has been investigated both experimentally and theoretically. Hirshfeld surface analysis of the intermolecular interactions in crystal structures have been used to scrutinize molecular shapes. FT-IR, FT-Raman and UV–visible spectral analysis have been performed. Natural Bond Orbital analysis has been carried out in order to reveal the electronic exchange interaction and charge delocalization of the molecule. For the investigation of nonlinear optical behavior, the electric dipole moment, polarizability and hyperpolarizability computations have been performed using density functional theory.