Promising computational, structural, vibrational and optical properties of piperazinium bis(2-carboxypyridine)monohydrate (PBCPM) crystal for NLO device applications

Abstract

The Slow Evaporation Solution Technique (SEST) was used to produce a single crystal of piperazinium bis(2-carboxypyridine)monohydrate (PBCPM). The lattice parameters and molecular structure of the grown crystal were determined using Single Crystal X-Ray Diffraction. The intramolecular and intermolecular interactions were visualised using Hirshfeld surface analysis. The B3LYP level of theory with a 6–31++G (d,p) basis set was used to compute the Molecular optimised geometry. The FT-IR and FT-R spectral studies that have been reported look at the modes of vibration of various functional groups in the PBCPM crystal. The grown crystal has a high transmittance in the entire visible field, according to UV–vis transmittance reports. Based on the finite-field approach, the polarizability and hyperpolarizability of PBCPM is determined using the DFT-B3LYP method and the 6–311G(d,p) basis set. The Z-scan technique is used to perform third order NLO studies on the PBCPM crystal. The result discussed confirms that PBCPM crystal is a potential candidate for future NLO device applications.