Experimental, computational analysis of new organic NLO crystal: Piperazinium nicotinic acid and its efficiency in optoelectronic applications

Slow evaporation solution growth method was adapted for the effective growth of single crystals of piperazinium nicotinic acid (PNA) in distilled water. Single crystal X-ray diffraction analysis was used to investigate the cell parameters of crystalline PNA and the grown crystal belongs to triclinic crystal family with the space group Pī. 3-D molecular hirshfeld surface analysis was supported to visualize the various inter contacts present within the crystal and their percentage contribution to the total hirshfeld surface area was quantified using the 2D finger print plot process. DFT approach was carried out to conduct the theoretical investigation and HOMO-LUMO energy band difference was calculated. B3LYP level of theory with 6-31++G (d,p) basis set was employed to compute the Molecular optimized geometry, FT-IR, FT-Raman and HOMO-LUMO energy distance. FT-IR and FT-Raman spectral studies have accompanied for looking into the modes of vibration of various functional groups in the PNA crystal. UV–visible NIR transmittance studies have revealed that the grown crystal has high transmittance in the entire visible region. Single beam Z-scan technique was explored to determine the third-order nonlinear optical nature and susceptibility of the grown PNA crystal. The results of computational and experimental values suggest suitability and potentiality of PNA crystal for NLO and optical limiting applications. [Display omitted] •Single crystal X-ray diffraction analysis was used to investigate the cell parameters of the solution grown PNA crystals.•DFT approach was used to conduct the theoretical investigation and the HOMO-LUMO energy band difference was calculated.•PNA crystal has high nonlinear absorption coefficient and positive third-order nonlinear refractive index.•PNA is a new candidate for NLO system and optical limiting applications.