Andriy Karkhut, Khrystyna Bolibrukh, Svyatoslav Polovkovych
May 17, 2014
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Journal
Chemistry of Heterocyclic Compounds
Abstract
[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.