Novel synthesis, structural analysis, photophysical properties and theoretical study of 2,4,5-tris(2-pyridyl)imidazole

•A novel synthetic route for synthesis of 2,4,5-tris(2-pyridyl)imidazole is presented.•The calculated geometric parameters are in good agreement with the X-ray structure.•The calculated vibrations show good agreement with the experimental results.•Photophysical properties of the title compound have been reported.•Density functional modelling studies of the title compound have been reported.

2,4,5-Tris(2-pyridyl)imidazole has been successfully synthetized by a novel synthetic route and fully characterized by FT-IR,UV–Vis and fluorescence spectroscopy, one- and two-dimensional NMR spectroscopy (1H, 13C{1H} ATP, 1H–1H COSY, NOESY 1H–13C HSQC and HMBC) high-resolution, mass spectrometry (HR-FAB+), and single-crystal X-ray diffraction analysis. Additionally, the molecular geometry, vibrational frequencies and infrared intensities were calculated by density functional theory using the M06/6-31G(d) level of theory, showing good agreement with the experimental results. The title compound showed interesting photophysical properties, which were studied experimentally in solution and in the solid state by UV–Vis and fluorescence spectroscopy, and theoretically using TD-DFT calculations. Natural and Mulliken atomic charges and the molecular electrostatic potential (MEP) have been mapped.

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