Structure and Conformational Analysis of 5,5-Bis(bromomethyl)-2-methyl-2-phenyl-1,3-dioxane
- Authors: Khazhiev S.Y.1, Khusainov M.A.1, Khalikov R.A.2, Tyumkina T.V.3, Meshcheryakova E.S.3, Khalilov L.M.3, Kuznetsov V.V.1,4
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Affiliations:
- Ufa State Petroleum Technological University
- Bashkirian State Medical University
- Institute of Petrochemistry and Catalysis
- Ufa State Aviation Technical University
- Issue: Vol 89, No 2 (2019)
- Pages: 199-203
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/222738
- DOI: https://doi.org/10.1134/S1070363219020051
- ID: 222738
Cite item
Abstract
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.
About the authors
Sh. Yu. Khazhiev
Ufa State Petroleum Technological University
Email: kuzmaggy@mail.ru
Russian Federation, Ufa
M. A. Khusainov
Ufa State Petroleum Technological University
Email: kuzmaggy@mail.ru
Russian Federation, Ufa
R. A. Khalikov
Bashkirian State Medical University
Email: kuzmaggy@mail.ru
Russian Federation, Ufa
T. V. Tyumkina
Institute of Petrochemistry and Catalysis
Email: kuzmaggy@mail.ru
Russian Federation, Ufa
E. S. Meshcheryakova
Institute of Petrochemistry and Catalysis
Email: kuzmaggy@mail.ru
Russian Federation, Ufa
L. M. Khalilov
Institute of Petrochemistry and Catalysis
Email: kuzmaggy@mail.ru
Russian Federation, Ufa
V. V. Kuznetsov
Ufa State Petroleum Technological University; Ufa State Aviation Technical University
Author for correspondence.
Email: kuzmaggy@mail.ru
Russian Federation, Ufa; ul. K. Marksa 12, Ufa, 450008