Conformational transformations and autooxidation of 5-bromo-2-(2-methylpropyl)-5-nitro-1,3,2-dioxaborinane


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Аннотация

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.

Авторлар туралы

O. Valiakhmetova

Ufa State Petroleum Technological University

Email: kuzmaggy@mail.ru
Ресей, ul. Kosmonavtov 1, Ufa, Bashkortostan, 450062

T. Tyumkina

Institute of Petrochemistry and Catalysis

Email: kuzmaggy@mail.ru
Ресей, pr. Oktyabrya 141, Ufa, Bashkortostan, 450075

E. Meshcheryakova

Institute of Petrochemistry and Catalysis

Email: kuzmaggy@mail.ru
Ресей, pr. Oktyabrya 141, Ufa, Bashkortostan, 450075

L. Khalilov

Institute of Petrochemistry and Catalysis

Email: kuzmaggy@mail.ru
Ресей, pr. Oktyabrya 141, Ufa, Bashkortostan, 450075

V. Kuznetsov

Ufa State Petroleum Technological University; Ufa State Aviation Technical University

Хат алмасуға жауапты Автор.
Email: kuzmaggy@mail.ru
Ресей, ul. Kosmonavtov 1, Ufa, Bashkortostan, 450062; ul. K. Marksa 12, Ufa, Bashkortostan, 450008

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