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

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 (H-1, C-13{H-1} ATP, H-1-H-1 COSY, NOESY H-1-C-13 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. (C) 2015 Elsevier B.V. All rights reserved.