Structure and Conformational Analysis of 5,5-Bis(bromomethyl)-2-phenyl-1,3-dioxane
- Авторы: Khazhiev S.1, Khusainov M.1, Khalikov R.2, Tyumkina T.3, Meshcheryakova E.3, Khalilov L.3, Kuznetsov V.1,4
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Учреждения:
- Ufa State Petroleum Technological University
- Bashkirian State Medical University
- Institute of Petrochemistry and Catalysis
- Ufa State Aviation Technical University
- Выпуск: Том 88, № 3 (2018)
- Страницы: 397-402
- Раздел: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/222041
- DOI: https://doi.org/10.1134/S1070363218030040
- ID: 222041
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Аннотация
The structure of 5,5-bis(bromomethyl)-2-phenyl-1,3-dioxane was investigated by the methods of 1Н, 13С NMR spectroscopy and X-ray analysis. The molecule exists in the chair conformation with the equatorial phenyl group. The routes of interconversion of the ring, free conformational energy and optimal conformation of the phenyl group were determined using computer modeling by the method of DFT (PBE/3ξ). The results are consistent with the data of X-ray analysis.
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Об авторах
Sh. Khazhiev
Ufa State Petroleum Technological University
Email: kuzmaggy@mail.ru
Россия, Ufa
M. Khusainov
Ufa State Petroleum Technological University
Email: kuzmaggy@mail.ru
Россия, Ufa
R. Khalikov
Bashkirian State Medical University
Email: kuzmaggy@mail.ru
Россия, Ufa
T. Tyumkina
Institute of Petrochemistry and Catalysis
Email: kuzmaggy@mail.ru
Россия, Ufa
E. Meshcheryakova
Institute of Petrochemistry and Catalysis
Email: kuzmaggy@mail.ru
Россия, Ufa
L. Khalilov
Institute of Petrochemistry and Catalysis
Email: kuzmaggy@mail.ru
Россия, Ufa
V. Kuznetsov
Ufa State Petroleum Technological University; Ufa State Aviation Technical University
Автор, ответственный за переписку.
Email: kuzmaggy@mail.ru
Россия, Ufa; ul. K. Marksa 12, Ufa, 450008
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