Synthesis, spectral characterization, single crystal X-ray diffraction and DFT studies of 4-((2,4,5-triphenyl-1H-imidazol-1-yl)methyl)pyridine derivatives

•Synthesis of novel 4-((2,4,5-triphenyl-1H-imidazol-1-yl)methyl)pyridine derivatives using sulphated yttria catalyst.•All the compounds are successfully characterized by IR, 1H and 13C NMR and HR-MS spectra.•The compound 5g was also confirmed by single crystal XRD.•The optimized geometrical parameters of compounds 5a–5g obtained by DFT calculations are in good agreement with XRD data.

We have synthesized a series of novel 4-((2,4,5-triphenyl-1H-imidazol-1-yl)methyl)pyridine derivatives. The structures of these compounds were confirmed by IR, HR-MS, 1H and 13C NMR spectra. The compound 5g was also confirmed by single crystal XRD. The geometry of the synthesized compounds 5a–5g were examined by density functional theory (DFT) method at B3LYP/6-31G(d,p) level. The optimized geometrical parameters obtained by DFT calculation are in good agreement with single crystal XRD data. The HOMO–LUMO energies describes charge transfer takes place within the molecule. Furthermore, Mulliken and NBO charges were also calculated. The stability and charge delocalization of the molecule were also studied by natural bond orbital (NBO) analysis. Compound 5g exhibited good non linear optical activity and was 20 times greater than that of urea. In addition, molecular electrostatic potential map (MEP) was studied for predicting the reactive sites.

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