LAUSR

Abstract In the present work, we explored the nonlinear optical properties of imidazole-2-carboxaldehyde, which is an aromatic derivative of imidazole. Optimization has been performed for imidazole-2-carboxaldehyde using density functional theory with a B3LYP/6-311G basis set. To check the possible charge transfer, Mulliken charge analysis and molecular electrostatic potential analysis was performed. The chemical reactivity of the probe molecule was investigated by calculating different frontier molecular orbital parameters such that energy gap, ionization potential, electron affinity, chemical potential, electronegativity, softness, and hardness. Raman, Fourier transform infrared, and nuclear magnetic resonance analysis was also performed to study vibrational properties and UV–vis was performed to study the electronic properties of the compound. A high value of dipole moment (μ total), polarizability (α), first-order hyperpolarizability (β), and Raman activity validates the NLO behavior of the compound. Thus, the performed computational study validates a strong candidature of imidazole-2-carboxaldehyde to be used as a non-linear optically active material in the future.