An alternative approach to the synthesis of [1,2,4]triazolo[1,5-a]pyridine-8-carbonitriles,their crystal structure,and DFT calculations |
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| Authors: | Dmytro M Khomenko Tetyana V Shokol Roman O Doroshchuk Viktoriia S Starova Ilona V Raspertova Sergiu Shova Rostyslav D Lampeka Yulian M Volovenko |
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| Institution: | 1. Department of Chemistry, Taras Shevchenko National University of Kyiv, Kyiv, Ukraine;2. Department of Chemistry, Taras Shevchenko National University of Kyiv, Kyiv, Ukraine
Scientific Production Association, Enamine Ltd., Kyiv, Ukraine;3. Inorganic Polymers, “Petru Poni” Institute of Macromolecular Chemistry, Iași, Romania |
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| Abstract: | New representatives of 1,2,4]triazolo1,5-a]pyridine-8-carbonitriles were synthesized via the condensation of β-diketones or β-dialdehydes and characterized using MS spectrometry, 1H, 13C and, 19F NMR and IR spectroscopy. Crystal structures of two compounds were established using X-ray analysis and showed that title compounds are prone to the formation of planar molecules. The absence of band responsible for CN stretching vibration in trifluoromethyl-containing compounds was explained using the DFT calculations method, which also showed a significant influence of fluorines introducing on the energy gap between HOMO and LUMO. |
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