2-(4-Chlorophenyl)-1-((furan-2-yl)methyl)-4,5-dimethyl-1H-imidazole (FDI) was synthesized and characterized by 1H and 13C NMR spectra. The bond parameters were calculated at B3LYP/6-31G (d, p) basis set. The harmonic frequency also calculated at the same level of theory with TED contribution. The NLO property of the title molecule was measured using first order hyper-polarizability calculation and the results revealed that the target molecule has nearly eighteen times greater NLO activity than the standard. NBO analysis revealed the hyperconjugative interaction and charge delocalization of the present molecule. The calculated HOMO-LUMO energy gap shows the stability of the molecule. Molecular electrostatic potential (MEP) was studied for predicting the reactive sites. In addition, Mulliken charges were also calculated. The theoretical IR, Raman and UV-Visible spectra of the target molecule have also been constructed and correlated with the experimental results.
DFT, FT-IR, FT-Raman, TED, NLO, NBO