Conformational Analysis of 5-Ethyl-5-hydroxymethyl-2,2-dimethyl-1,3-dioxane
- Autores: Raskildina G.Z.1, Spirikhin L.V.2, Zlotskij S.S.1, Kuznetsov V.V.1,3
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Afiliações:
- Ufa State Petroleum Technological University
- Ufa Institute of Chemistry, Ufa Federal Research Center
- Ufa State Aviation Technical University
- Edição: Volume 55, Nº 4 (2019)
- Páginas: 502-507
- Seção: Article
- URL: https://journal-vniispk.ru/1070-4280/article/view/220314
- DOI: https://doi.org/10.1134/S1070428019040146
- ID: 220314
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Resumo
Computer simulation of conformational transformations of 5-ethyl-5-hydroxymefhyl-2,2-dimefhyl-1,3-dioxane in the gas phase, as well as in mixtures with chloroform, DMSO, benzene, and water, has been performed at the DFT PBE/3ζ level of theory. The conformational equilibrium involves chair conformers with axial and equatorial hydroxymethyl group and 2,5-twist structure. The chair conformer with equatorial hydroxymethyl group predominates in benzene and DMSO, whereas the major conformer in the gas phase and in chloroform and water is that with axial hydroxymethyl group. The results of calculations were confirmed by the two-dimensional NMR spectra (NOESY) recorded from solutions in DMSO-d6 and CDCl3.
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Sobre autores
G. Raskildina
Ufa State Petroleum Technological University
Email: kuzmaggy@mail.ru
Rússia, Ufa, Bashkortostan
L. Spirikhin
Ufa Institute of Chemistry, Ufa Federal Research Center
Email: kuzmaggy@mail.ru
Rússia, Ufa, Bashkortostan
S. Zlotskij
Ufa State Petroleum Technological University
Email: kuzmaggy@mail.ru
Rússia, Ufa, Bashkortostan
V. Kuznetsov
Ufa State Petroleum Technological University; Ufa State Aviation Technical University
Autor responsável pela correspondência
Email: kuzmaggy@mail.ru
Rússia, Ufa, Bashkortostan; Ufa, Bashkortostan
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