Structure and Conformational Analysis of 5,5-Bis(bromomethyl)-2-methyl-2-phenyl-1,3-dioxane
- Autores: 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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Afiliações:
- Ufa State Petroleum Technological University
- Bashkirian State Medical University
- Institute of Petrochemistry and Catalysis
- Ufa State Aviation Technical University
- Edição: Volume 89, Nº 2 (2019)
- Páginas: 199-203
- Seção: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/222738
- DOI: https://doi.org/10.1134/S1070363219020051
- ID: 222738
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Resumo
The structure of 5,5-bis(bromomethyl)-2-methyl-2-phenyl-1,3-dioxane 1 has been studied by means of 1H and 13C NMR spectroscopy as well as X-ray diffraction analysis. The molecules of compound 1 exist in the chair conformation with the axially oriented phenyl group. The computer simulation using DFT approximation at the PBE/3ξ level has revealed the route of interconversion of the ring and the optimal conformation of the phenyl group corresponding to the data of X-ray diffraction analysis.
Sobre autores
Sh. Khazhiev
Ufa State Petroleum Technological University
Email: kuzmaggy@mail.ru
Rússia, Ufa
M. Khusainov
Ufa State Petroleum Technological University
Email: kuzmaggy@mail.ru
Rússia, Ufa
R. Khalikov
Bashkirian State Medical University
Email: kuzmaggy@mail.ru
Rússia, Ufa
T. Tyumkina
Institute of Petrochemistry and Catalysis
Email: kuzmaggy@mail.ru
Rússia, Ufa
E. Meshcheryakova
Institute of Petrochemistry and Catalysis
Email: kuzmaggy@mail.ru
Rússia, Ufa
L. Khalilov
Institute of Petrochemistry and Catalysis
Email: kuzmaggy@mail.ru
Rússia, Ufa
V. Kuznetsov
Ufa State Petroleum Technological University; Ufa State Aviation Technical University
Autor responsável pela correspondência
Email: kuzmaggy@mail.ru
Rússia, Ufa; ul. K. Marksa 12, Ufa, 450008