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

doi:10.1134/S1070363218030040

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
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 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

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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.