Growth, characterization, and quantum chemical analyses of para-nitrophenol single crystals for laser safety application by optical limiting utilities

The slow evaporation solution technique (SEST) was utilized to obtain technologically important organic Para-nitrophenol (PNP) single crystals at a temperature of 40 degrees C by the use of a constant temperature bath (CTB). Some theoretical quantum chemical studies were carried out with the Gaussian 16 W program package's B3LYP 6-311 + + (d,p) basis set. The lattice parameters were also confirmed by powder XRD, and the planes were indexed using the Chekcell program. The functional groups were verified by FTIR analysis and then cross-referenced with existing literature. The electron distribution was studied using Hirshfeld analysis and the nucleophilic and electrophilic reactivity were analyzed using Molecular Electrostatic Potential (MEP). Premeditation of the crystal's stabilized structure was done by scanning electron microscopy (SEM) investigations. UV-Vis-NIR was used to deliberate linear optical chattels, and fluorescence investigation further supports the optical utilization of 4-nitrophenol. Optical absorption, transmission, and energy band gap (Eg) measurements corroborated the optically high quality and associated optical characteristics of the developed crystals. The energy gap was also calculated theoretically using HOMO-LUMO analysis and compared with experimental. Thermogravimetric and differential thermal analysis (TG/DTA) were used to investigate the thermal phase shifts and the stability of the crystal. The dielectric, polarizability, and photoconductivity analyses were used to investigate the electrical properties. Using a 532 nm single wave (SW) laser, the Z-scan method was employed to study the nonlinear absorption coefficient (beta) and optical limiting. The suitability of PNP for nonlinear optical (NLO) absorption, optical limiting, and laser safety applications was validated using Z-scan analysis.