Synthesis and Conformational Analysis of [3-(6-Chloropyridazin-3-yl)-3,4-Dihydropyridazino[4,5-b]Quinoxalin-2(1De )-yl](Phenyl)Methanone - Archive ouverte HAL
Article Dans Une Revue Chemistry of Heterocyclic Compounds Année : 2014

Synthesis and Conformational Analysis of [3-(6-Chloropyridazin-3-yl)-3,4-Dihydropyridazino[4,5-b]Quinoxalin-2(1De )-yl](Phenyl)Methanone

A. I. Karkhut
  • Fonction : Auteur
K. B. Bolibrukh
  • Fonction : Auteur
S. V. Polovkovych
  • Fonction : Auteur
O. Khoumeri
  • Fonction : Auteur
O. S. Solovyov
  • Fonction : Auteur
V. P. Novikov
  • Fonction : Auteur

Résumé

[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 H-1 and C-13 NMR. The conformer ratio correlates with their calculated Gibbs energies.

Domaines

Chimie
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Dates et versions

hal-01460521 , version 1 (07-02-2017)

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Citer

A. I. Karkhut, K. B. Bolibrukh, S. V. Polovkovych, O. Khoumeri, O. S. Solovyov, et al.. Synthesis and Conformational Analysis of [3-(6-Chloropyridazin-3-yl)-3,4-Dihydropyridazino[4,5-b]Quinoxalin-2(1De )-yl](Phenyl)Methanone. Chemistry of Heterocyclic Compounds, 2014, 50 (3), pp.415--420. ⟨10.1007/s10593-014-1489-0⟩. ⟨hal-01460521⟩
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