Conformational transformations and autooxidation of 5-bromo-2-(2-methylpropyl)-5-nitro-1,3,2-dioxaborinane |
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| Authors: | O. Yu. Valiakhmetova T. V. Tyumkina E. S. Meshcheryakova L. M. Khalilov V. V. Kuznetsov |
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| Affiliation: | 1.Ufa State Petroleum Technological University,Ufa, Bashkortostan,Russia;2.Institute of Petrochemistry and Catalysis,Russian Academy of Sciences,Ufa, Bashkortostan,Russia;3.Ufa State Aviation Technical University,Ufa, Bashkortostan,Russia |
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| Abstract: | Conformational study of 5-bromo-2-(2-methylpropyl)-5-nitro-1,3,2-dioxaborinane at the DFT PBE/3ξ level of theory revealed the only sofa–sofa interconversion pathway through a transition state corresponding to 2,5-twist conformer. The barrier to internal rotation of the axial nitro group is several times higher than that for the equatorial nitro group. According to the 1H, 13C, and 11B NMR, IR, and X-ray diffraction data, the main autooxidation products of 5-bromo-2-(2-methylpropyl)-5-nitro-1,3,2-dioxaborinane are 2-bromo-2-nitropropane-1,3-diol and boric acid. |
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