SYNTHESIS AND CONFORMATIONAL ANALYSIS OF [3-(6-CHLOROPYRIDAZIN-3-YL)-3,4-DIHYDROPYRIDAZINO[4,5-b]QUINOXALIN-2(1H)-YL](PHENYL)METHANONE

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 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