Study on growth, mechanical, optical, and topological properties of sodium p-nitrophenolate p-nitrophenol dihydrate single crystal

Sodium p-nitrophenolate p-nitrophenol dihydrate (SPPD) semi-organic single crystal was grown by adopting slow-evaporation solution growth technique (SEST) at 35 degrees C. Powder X-ray diffraction was used to analyze its lattice parameters, phase and crystal system, and it turned out that the grown crystal crystallizes in monoclinic non-centrosymmetric space group C2. UV-Vis spectrum was used to examine its optical properties and it was found that in the visible region, it exhibits high transmittance with a wide band gap of 2.29 eV. Mechanical and thermal stability was confirmed by the Vickers microhardness and TG-DTA, respectively. The non-covalent interactions have been investigated by graphing the data using reduced density gradient (RDG) and Multiwfn. Quantum theory of atoms in molecules (QTAIM) through topological research has been used to estimate the inter and intramolecular charge transfer of sodium p-nitrophenolate p-nitrophenol dihydrate (SPPD). The non-covalent interactions have been investigated by graphing the data using (RDG) and Multiwfn. Quantum theory of atoms in molecules through topological research has been used to estimate the inter and intramolecular charge transfer of (SPPD).