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- Title
Conformational transformations and autooxidation of 5-bromo-2-(2-methylpropyl)-5-nitro-1,3,2-dioxaborinane.
- Authors
Valiakhmetova, O.; Tyumkina, T.; Meshcheryakova, E.; Khalilov, L.; Kuznetsov, V.
- 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 H, C, and B 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.
- Subjects
MOLECULAR rotation; MOLECULAR dynamics; STEREOCHEMISTRY; NITROPROPANE; NITROALKANES
- Publication
Russian Journal of Organic Chemistry, 2017, Vol 53, Issue 6, p926
- ISSN
1070-4280
- Publication type
Article
- DOI
10.1134/S1070428017060185