Structure and Conformational Analysis of 5,5-Bis(bromomethyl)-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 88, No 3 (2018)
- Pages: 397-402
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/222041
- DOI: https://doi.org/10.1134/S1070363218030040
- ID: 222041
Cite item
Abstract
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.
Keywords
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