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In the present work a new semiorganic single crystal p-nitrophenol sodium-bisulfate (PNSB) was synthesized and fully characterized by means of single crystal XRD, powder XRD, FT-IR, FT-Raman and UV-visible spectroscopic techniques. The optimized geometrical parameters were obtained at the DFT/B3LYP level of theory and correlate them with similar structures. Normal coordinate analysis, force constants, and potential energy distributions have been used to support the complete vibrational assignments for all vibrational modes. The computed IR and Raman frequencies correlate well with the experiments, as indicated by the correlation factor. The optimized molecular structure reveals the presence of C-H…O hydrogen bonding interaction. The stability of the molecule arising from hyper conjugative interaction and charge delocalization has been analyzed using natural bonding orbital analysis. NBO analysis proved the presence of intermolecular O-H…Na22 hydrogen bonds caused by the interaction of the lone pair of oxygen with the anti-bonding orbital. HOMO, LUMO and ESP analyses were done using DFT, whereas, the absorption band in the UV–vis spectrum was predicted and compared with the experimental data. ESP is used to identify the nucleophilic region, which is located around the sodium atom, and the electrophilic region, which is primarily located at the oxygen atoms of the PNSB molecule. The frontier orbital gap denotes the charge transfer interaction within the compound required for optical activity. Electron Localization Function, Localized Orbital Locator and Reduced Density Gradient analysis were discussed. In order to study the nonlinear optical activity of PNSB, the dipole moment, polarizability and fihyperpolarizabilities were computed. It is found that the calculated first order hyperpolarizability of PNSB is 51.75 times greater than that of urea.

Effect of Charge Transfer and Non-Covalent Interactions of the Synthesized NLO Compound p-Nitrophenol Sodium-Bisulfate Using DFT Method