Russian Journal of General Chemistry

, Volume 88, Issue 3, pp 397–402 | Cite as

Structure and Conformational Analysis of 5,5-Bis(bromomethyl)-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
Article
  • 1 Downloads

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

1,3-dioxane NMR X-ray analysis conformational analysis computer modeling 

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Copyright information

© Pleiades Publishing, Ltd. 2018

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
  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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