Crystal structure, Hirshfeld surface, physicochemical and nonlinear optical characteristics of a new stilbazolium crystal of (E)-4-(5-Bromo-2-hydroxystyryl)-1-methyl pyridinium iodide (MBHPI) crystal

A new ionic Stilbazolium family crystal (E)-4-(5-Bromo-2-hydroxystyryl)-1-methyl pyridinium iodide (MBHPI), was effectively grown by adopting the slow evaporation approach with methanol and acetonitrile (1:1) as the solvent. Single crystal X-ray diffraction analysis has verified the crystalline structure and lattice parameter of the MBHPI crystal, which crystallized in the monoclinic crystal pattern and space group P21/c exhibits a centrosymmetric nature. The crystalline packing is stabilized by C‒H….I, C‒H….O, various Hydrogen bonding interactions and π…π stacking interaction. Proton NMR and FTIR spectroscopic analysis confirmed the predicted molecular structure and functional groups in the title material. The Hirshfeld surface displays the features of molecular interaction. The linear optical absorbance spectrum and energy band gap of MBHPI were derived by employing UV–Vis-NIR studies. The emission wavelength of the MBHPI crystal lies in the green region (533 nm), which was confirmed by the photoluminescence spectroscopy (PL). The CIE plot provides information about CCT and the colour purity of the title material. The chemical etching study is being conducted on the crystal's surface to assess the crystal's growth pattern, which indicates a rectangular etch pattern. A Z-scan approach was adopted to determine the third-order nonlinear optical susceptibility of MBHPI, which has been determined to be 7.55133 × 10−4 esu. The sample's negative NRI (n2) of 3.20197 × 10−7 indicates self-defocusing optical nonlinearity and the NAC (β) of 8.792 × 10−3 reveals the reverse saturation absorption. The MBHPI is an excellent candidate for developing effective photonic and optoelectronic applications.