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Russian Journal of General Chemistry

, Volume 89, Issue 2, pp 199–203 | Cite as

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. KuznetsovEmail author
Article
  • 6 Downloads

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.

Keywords

1,3-dioxane 5,5-bis(halomethyl)-1,3-dioxanes X-ray diffraction analysis conformers computer simulation 

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Copyright information

© Pleiades Publishing, Ltd. 2019

Authors and Affiliations

  • Sh. Yu. Khazhiev
    • 1
  • M. A. Khusainov
    • 1
  • R. A. Khalikov
    • 2
  • T. V. Tyumkina
    • 3
  • E. S. Meshcheryakova
    • 3
  • L. M. Khalilov
    • 3
  • V. V. Kuznetsov
    • 1
    • 4
    Email author
  1. 1.Ufa State Petroleum Technological UniversityUfaRussia
  2. 2.Bashkirian State Medical UniversityUfaRussia
  3. 3.Institute of Petrochemistry and CatalysisRussian Academy of SciencesUfaRussia
  4. 4.Ufa State Aviation Technical UniversityUfaRussia

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