Elucidation of structural, optical, mechanical, dielectric, DFT and nonlinear optical response of 2-amino-1-methyl-5H-imidazol-4-one single crystal

A single crystal of 2-Amino-1-methyl-5H-imidazol-4-one (AMH) with chemical formula C4H7N3O were synthesized using slow evaporation solution growth approach and analyzed its structural and optical features. Single crystal X-ray diffraction (SXRD) examination is used for measuring crystallinity as well as lattice characteristics of generated single crystals. AMH crystal has monoclinic structure and shows the space group P2(1)/n, according to the result. The computed structural parameters were compared with the experimental observations and the presence of intramolecular charge transfer interactions were analyzed by Natural Bond Orbital analysis. Hirshfeld surface analysis has been used for visualizing various intermolecular interactions that exist within the synthesized material. The functional group in association with formed compound as well as absorption peaks and bands have been investigated and designated using FTIR spectroscopy. Using Vicker's microhardness, we can assessed the mechanical strength and determined the work hardening coefficient as 3.1, which confirming the compound's soft nature. UV-Visible absorbance spectral analysis have been utilized for examining the optical characteristics of the material, which shows the lower cut-off wavelength and optical bandgap as 300 nm and 3.9 eV, respectively. Frontier molecular orbital analysis is performed for explaining charge transfer exists within AMH and the material's energy gap is estimated as 4.1 eV. The effective charge transfer interactions (ICT) are visualized by MEP plots. By the use of Gaussian '09 software package and Kurtz Perry powder technique, the compound's nonlinear optical behaviour is verified in both theoretical and experimental modes. The dielectric behaviour of the synthesized material was interpreted and analyzed.