MOLECULAR STRUCTURE AND CONFORMATIONAL PREFERENCE OF 2-METHYL-5-NITRO-5-BROMO-1,3,2-DIOXABORINANE AND ITS COMPLEX WITH PYRIDINE
G. S. Khaibullina1, V. V. Kuznetsov1,2, E. S. Meshcheriakova3, T. V. Tyumkina3, L. M. Khalilov3
1Ufa State Petroleum Technological University, Russia
2Ufa State Aviation Technical University, Russia
3Institute of Petroleum Chemistry and Catalysis, Russian Academy of Sciences, Ufa, Russia
Keywords: 2-метил-1,3,2-диоксаборинан, координационная связь В-N. пиридиновый комплекс, молекулярная структура, конформер, 2-methyl-1,3,2-dioxaborinane, B-N coordination bond, pyridine complex, molecular structure, conformer
Abstract
The molecular structure of 2-methyl-5-nitro-5-bromo-1,3,2-dioxaborinane and its complex with pyridine is determined by single crystal X-ray diffraction. The structure of the synthesized compounds in the solution is also confirmed by the NMR spectroscopy data, and the conformational preference of their molecules is confirmed by the calculations using hybrid density functional theory.
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