Structure and Conformational Analysis of 5,5-Bis(bromomethyl)-2-methyl-2-phenyl-1,3-dioxane

Sh. Yu. Khazhiev; M. A. Khusainov; R. A. Khalikov; T. V. Tyumkina; E. S. Meshcheryakova; L. M. Khalilov; V. V. Kuznetsov

doi:10.1134/S1070363219020051

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
Affiliations:
1. Ufa State Petroleum Technological University
2. Bashkirian State Medical University
3. Institute of Petrochemistry and Catalysis
4. 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

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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.