Analyzing the three-dimensional networks of piperazinium hydrogenisophthalate - Insight on the experimental, theoretical, birefringent behavior and nonlinear optical study

Single crystals of piperazinium hydrogenisophthalate have been grown by slow cooling of a saturated ethanol solution. The crystalline compound has been confirmed and the structure refinement of the grown crystal is revealed for the first time in the literature. The title molecule is found to have P2(1)/c space group in the monoclinic crystal system. The crystals are comprised of a 1:2 ratio of piperazinium cations, which lie on a centre of symmetry, and hydrogenisophthalate anions which are linked together into a 3D network by N-H center dot center dot center dot O, O-H center dot center dot center dot O and C-H center dot center dot center dot O intermolecular and intra molecular hydrogen bonds. Optical transmittance study revealed that the grown crystal is significantly transparent to be utilized for optical applications. Birefringence study of the grown crystal reveals that the compound has uniform fringes thus proving the optical homogeneity and better quality of the grown crystal. Theoretical calculations were done using Gaussian 09 software and the results are given in comparison with the experimental data. The nonlinear optical property of the grown crystal has been assessed by Z- scan study.

Automated summary

Single crystals of piperazinium hydrogenisophthalate were successfully grown by slow cooling of a saturated ethanol solution. The crystal structure of the grown crystal was revealed for the first time in this study. The crystal belongs to the monoclinic crystal system with the P2(1)/c space group. The crystal consists of piperazinium cations and hydrogenisophthalate anions linked by intermolecular and intramolecular hydrogen bonds. The grown crystal shows transparency and uniform fringes, indicating its potential for optical applications. The nonlinear optical property of the grown crystal was assessed using Z-scan study.