Crystal structure, Hirshfeld surface, DFT calculations of guanidinium 4-hydroxybenzoate monohydrate (GuB) single crystal: A potential candidate for nonlinear optical applications

Abstract

The crystal description of GuB crystal was studied using x-ray diffraction study. The bonding interactions of GuB single crystal were discussed. The presence of functional groups of GuB crystal was determined using FT-IR spectral study. The defects present on the surface of GuB crystal was examined through chemical etching study. The mechanical stability of GuB crystal was analyzed using Vicker's microhardness study. The variation of dielectric constant and dielectric loss of GuB single crystal was recorded for different temperatures. Hirshfeld surface analysis was done for the GuB molecule to analyze the molecule interaction behavior. The theoretical investigation of GuB molecule was carried out using DFT calculation. The GuB molecule was optimized using B3LYP/6–31+g(d,p) basis set. The bond angle and bond length obtained theoretically was compared with the experimental values. The Frontier Molecular Orbital analysis ascertained the bandgap energy of GuB molecule. The nonlinear behavior and dipole moment of GuB molecule was analyzed using hyperpolarizability calculations.