Synthesis, growth, structural, spectral, quantum chemical, microhardness and nonlinear optical studies of sodium sulphanilate dihydrate

Abstract The single crystal structure of Sodium Suphanilate Dihydrate (SSDH) features infinitely connected cationic metal-organic frameworks (MOFs) of Sodium and Oxygen atoms blended with strong and moderate hydrogen bonding interactions. The crystal packing shows alternate hydrophilic and hydrophobic regions along the c- axis of the unit cell at z = 0, ½ and 1 and at z = ¼ and ¾, respectively. The powder XRD pattern confirms the crystalline phase of the grown crystal. The molecular structure of SSDH was quantum chemically optimized by DFT method. The various functional group species of the compound was investigated by Fourier Transformed Infra-Red and Raman spectroscopic techniques and compared with quantum chemically computed counterparts. The calculated Frontier Molecular Orbital energies reveal the charge transfer characteristic of SSDH along with the chemical hardness, electro-negativity and electrophilicity index which are key to make optoelectronic devices. The atomic charge distribution of the molecular assembly was analyzed by Mulliken Charge analysis method. The UV–Visible absorbance spectra exhibit a characteristic peak of absorbance at λ = 248 nm. The nonlinear optical parameters of the crystal such as absorption coefficient, susceptibilities and nonlinear refractive index were determined by the Z-scan technique.