Crystal growth, spectroscopic, hirshfeld surface analysis, optical, and non-linear aspects of 2- methylimidazolium nitrate organic single crystal

• Published in: Journal of molecular structure Vol. 1284; p. 135344
• Main Authors: Bharanidharan, T., Senthil, A.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.07.2023
• Subjects: Crystal growth; Hirshfeld surface analysis; Laser damage threshold; NMR; Non-linear optical material; Crystal growth; Non-linear optical material; NMR; Hirshfeld surface analysis; Laser damage threshold
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2023.135344

•1H NMR and 13C NMR studies were used to characterize 2MIN.•Hirshfeld surfaces and energy frameworks analysis was performed to visualize the non-bonded interactions.•High optical transmittance (73%) and low cut-off wavelength (280 nm).•The laser damage tolerance of NMUB crystal is 12.5 GW/cm2.•Third-order nonlinear optical susceptibility χ(3) was calculated to be 6.097 × 10−6esu. An organic 2-Methylimidazolium nitrate (2MIN) single crystal is grown using a slow evaporation solution growth technique. Optically transparent, the colourless crystal size is 24 × 5 × 4 mm3 with well-defined morphology of the grown crystal. The Single crystal XRD and PXRD determined the lattice cell parameters of the grown crystal and identified morphology. The molecular structural form was integrated using FTIR and NMR (1H and 13C) spectroscopic analysis. Hirshfeld surface analysis was consolidated for the N–H⋯O and C–H⋯O hydrogen bonds between molecules. The grown crystal linear optical properties were confirmed with UV–Vis NIR technique. The laser utility limitation of the 2MIN crystal was expressed through laser beam irradiated LDT analysis. The thermal analysis has been used to demonstrate adequate thermal stability and melting point. The mechanical analysis quantifies the work hardening coefficient and void volume of the surface. The dielectric constant and dielectric loss were found to be intensely dependent on the temperatures and frequency of the applied electric field. Z-scan analysis was used for the calculation of the non-linear refractive index (n2), non-linear absorption (β), and third-order non-linear susceptibility (χ3).