A New Non-linear Stilbazolium Derivative Crystal of 4-[2-(3 Methoxy-phenyl)-vinyl]-1-methyl-pyridinium⁺ Iodide⁻ (MMPI): Analysis of Its Structural, Surface, Optical and NLO Properties

Abstract

New organic stilbazolium family of 4-[2-(3 methoxy-phenyl)-vinyl]-1-methyl-pyridinium+ iodide− (MMPI) was successfully synthesized using the condensation reaction method. The recrystallization process was carried out to improve the purity of the synthesized material, and MMPI and grown into a single crystal by the solvent evaporation method. The solubility of the (MMPI) material was taken at different temperatures with a mixture of solvent Methanol: Acetonitrile (1:1). The grown MMPI crystal structure and cell parameters were solved via single crystal X-ray diffraction analysis. The structural formation of the title material was also confirmed by Nuclear Magnetic Resonance spectroscopic (NMR) studies. The experimental vibrational bands in the synthesized material have been assigned by Fourier Transform Infrared (FT-IR) spectrum analysis. From the optical analysis, the grown crystal’s lower cut-off wavelength, transmittance range, and optical band gap were calculated. Chemical etching analysis was carried out on the grown crystal surface (MMPI) to study the surface property of the grown MMPI crystal. Along with etching, atomic force microscope (AFM) and scanning electron microscope (SEM) were also used to analyses the grown MMPI crystal surface. Hirshfeld surface analysis was used to analyses the intermolecular interactions. HOMO and LUMO energies were calculated theoretically using the Gaussian View 6 programmer. The chemical activity was evaluated via the molecular electrostatic potential using the density functional theory (DFT) method. The third-order nonlinear optical parameters of the title crystal were evaluated at He-Ne laser (632.8 nm) source with the single beam Z-scan technique. In addition, it shows significant reverse saturable absorption and self-defocusing.

Keywords

• single crystal
• stilbazolium derivative
• optical property
• SEM
• AFM
• HOMO-LUMO