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

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

The structure of 5,5-bis(bromomethyl)-2-phenyl-1,3-dioxane was investigated by the methods of 1Н, 13 С 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 optima...

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Veröffentlicht in:Russian journal of general chemistry 2018-03, Vol.88 (3), p.397-402
Hauptverfasser: Khazhiev, Sh. Yu, Khusainov, M. A., Khalikov, R. A., Tyumkina, T. V., Meshcheryakova, E. S., Khalilov, L. M., Kuznetsov, V. V.
Format: Artikel
Sprache:eng
Schlagworte:
Chemical tests and reagents
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Conformational analysis
Dioxane
NMR
NMR spectroscopy
Nuclear magnetic resonance
Nuclear magnetic resonance spectroscopy
Substitution reactions
X ray analysis
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Zusammenfassung:The structure of 5,5-bis(bromomethyl)-2-phenyl-1,3-dioxane was investigated by the methods of 1Н, 13 С 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.
ISSN:1070-3632
1608-3350
DOI:10.1134/S1070363218030040