Synthesis and Conformational Analysis of [3-(6-Chloropyridazin-3-yl)-3,4-Dihydropyridazino[4,5-b]Quinoxalin-2(1Н)-yl](Phenyl)Methanone
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[3-(6-Chloropyridazin-3-yl)-3,4-dihydropyridazino[4,5-b]quinoxalin-2(1H)-yl](phenyl)methanone has been synthesized and its two stable forms were isolated. For the establishment of their structures, B3LYP geometry and energy and GIAO/B3LYP NMR calculations of possible conformers using the polarizable continuum model were performed. The differences in calculated spectra allow attributing calculated structures and obtained substances by their 1H and 13C NMR. The conformer ratio correlates with their calculated Gibbs energies.
Keywordscyclic hydrazine quinoxaline conformational analysis density functional theory GIAO 1H NMR calculation
The authors express their deep gratitude to the SSI "Institute for Single Crystals" of National Academy of Sciences of Ukraine for software and computational facilities.
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