Conformational analysis of 4,4-dimethyl-1,3-dioxane

被引：0
|
作者：
M. G. Faizullin
A. Kh. Mamleev
机构：
[1] Ufa State Petroleum Technological University,Institute of Molecules and Crystals Physics, Ufa Research Center
[2] Russian Academy of Sciences,undefined
来源：
Russian Journal of Organic Chemistry | 2011年 / 47卷
关键词：
Dioxane; Potential Energy Surface; Conformational Analysis; Conformational Isomerization; Chair Conformer;
D O I：
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中图分类号：
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摘要：
The potential energy surface of 4,4-dimethyl-1,3-dioxane molecule was analyzed in terms of the density functional theory at the PBE/cc-pVDZ and B3PW91/aug-cc-pVDZ levels. Eight energy minima were revealed with account taken of enantiomeric structures, the corresponding transition states were found, and the most probable chair-chair conformational isomerization pathways were proposed.
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