Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1099, Issue -, Pages 126-134Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2015.05.055
Keywords
Imidazole derivative; Polypyridyl compound; Non-covalent interactions; X-ray structure; Photophysical properties; Theoretical calculations
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Funding
- Universidad Autonoma de Sinaloa, Mexico [DGIP-PROFAPI-2012/031]
- Consejo Nacional de Ciencia y Tecnologia (CONACYT) [248950]
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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.
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