Crystal growth, structural, vibrational assignments, electronic, topological behavior and Hirshfeld surfaces of 1H-imidazole-1-methanol (HIM) single crystal

The crystal 1H-imidazole-1-methanol (HIM) was thoroughly investigated using density functional theory (DFT) to optimize its vibrational, natural bonding orbital (NBO), geometrical, Hirshfeld surface analysis properties, as well as electronic, linear, and nonlinear optical properties. Geometrical parameters and vibrational frequencies were obtained from the B3LYP/6–311++G(d,p) level of theory, and the obtained values for the geometrical parameters were found to be in good agreement with experimental values. The potential energy distribution (PED) for the vibrational FT-IR frequencies was compared to experimental results. Additionally, a time-dependent DFT approach was used to determine the excitation energies, oscillator strengths, and UV–Vis spectra of water, dimethyl sulfoxide (DMSO), and gas. The NBO analysis of the compound involved analyzing atom hybridization and electronic structure. Reactivity of the molecule was studied using the Molecular Electrostatic Potential (MEP), Fukui function, and Local Reactivity Descriptors. Furthermore, calculations were performed to determine the molecular nonlinear optical (NLO) characteristics, including static dipole moment, polarizability, and first-order hyperpolarizability. The compound's multiwave functions, such as the localized orbital locator (LOL) and electron localization function (ELF), were also determined. Finally, Hirshfeld surface analysis was conducted to investigate the interactions within and between molecules of the title compound.