Structural, Hirshfeld surface analysis, third order non-linear optical and molecular modelling of imidazolium glutarate single crystals for optical applications

• Published in: Journal of molecular structure 2023-03, Vol.1276, p.134672, Article 134672
• Main Authors: DJ, Gino, Sidden, Chinnasami, Paulraj, Rajesh, Robert, H. Marshan, Ajitha, S.
• Format: Article
• Language: English
• Subjects: Hirshfeld surface; Hyperpolarizability; MEP; Single crystal; XRD studies; Z-scan
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2022.134672

•Crystalline structure was determined by single-crystal X-ray diffraction.•Hirshfeld surfaces analyses were presented.•The thermal stability of the crystal was analysed by TG/DTA technique.•Hydrogen bonding is responsible for crystal packing.•The molecule showed higher order dipole moment of 10.3163 Debye. The Imidazolium glutarate (IMGA) single crystal was grown using a low-temperature solution growth method. The title crystal belongs to the triclinic crystal structure with space group P1. 13C and 1H nuclear magnetic resonance spectra were recorded to evaluate the environment of the title compound. The grown crystal (2 0 2) was orientated using powder X-ray diffraction (XRD) studies. The vibrational modes present in the title compound were confirmed through Fourier transform infrared (FT-IR) and FT-Raman spectral studies. The IMGA crystal is stable up to 150 °C and material weight loss occurs between 150 and 258 °C. The UV–Vis-NIR studies show that 75% transmission in the entire visible region. The crystals' dielectric loss and constant were calculated as a function of frequency. Intermolecular interactions and fingerprint plots of the IMGA were executed by the Hirshfeld Surface (HS) analysis. The theoretical nonlinear optical (NLO) properties like first-order hyperpolarizability and dipole moment have been studied. The 3rd order NLO susceptibility and related parameters have been studied by Z-scan measurement. [Display omitted]