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A. I. Karkhut, K. B. Bolibrukh, S. V. Polovkovych, O. Khoumeri, O. S. Solovyov, T. Terme, P. Vanelle, V. P. Novikov
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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 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.

How to Cite
Karkhut, A. I.; Bolibrukh, K. B.; Polovkovych, S. V.; Khoumeri, O.; Solovyov, O. S.; Terme, T.; Vanelle, P.; Novikov, V. P. Chem. Heterocycl. Compd. 2014, 50, 415. [Khim. Geterotsikl. Soedin. 2014, 453.]

For this article in the English edition see DOI 10.1007/s10593-014-1489-0


cyclic hydrazine; quinoxaline; conformational analysis; density functional theory; GIAO 1H NMR calculation

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