Design synthesis and characterization of 2-(4,5-dihydro-2,4,5-triphenylimidazol-1-Yl)-6-methylpyridine:FT-IR, NMR, and computational investigation

Abstract

Novel compounds of the pyridine-imidazole with benzaldehyde and fluoro substituents, methyl attached on the pyridine ring are synthesized and characterized. The structural depiction was performed by FT-IR, 1H & 13C NMR and Mass spectra were recorded. Here we also used DFT results in order to investigate the optoelectronic properties. The optimized geometrical parameters were in good conformity with the corresponding literature values. The NBO analysis using the hyperconjugation interaction energy (E(2)) and electron densities of the donor (i) and acceptor (j) bonds were studied. In addition, Mulliken atomic charges, frontier molecular orbitals, and molecular electrostatic potential were computed by using DFT (DFT/B3LYP) 6-31G (d, p) basis set. The calculated HOMO and LUMO energies illustrate that charge transfer occurs within the molecule.Novel compounds of the pyridine-imidazole with benzaldehyde and fluoro substituents, methyl attached on the pyridine ring are synthesized and characterized. The structural depiction was performed by FT-IR, 1H & 13C NMR and Mass spectra were recorded. Here we also used DFT results in order to investigate the optoelectronic properties. The optimized geometrical parameters were in good conformity with the corresponding literature values. The NBO analysis using the hyperconjugation interaction energy (E(2)) and electron densities of the donor (i) and acceptor (j) bonds were studied. In addition, Mulliken atomic charges, frontier molecular orbitals, and molecular electrostatic potential were computed by using DFT (DFT/B3LYP) 6-31G (d, p) basis set. The calculated HOMO and LUMO energies illustrate that charge transfer occurs within the molecule.