Conformational analysis of six-membered cyclic carbonates

被引：0
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作者：
A. E. Kuramshina
S. A. Bochkor
V. V. Kuznetsov
机构：
[1] Ufa State Oil Engineering University,Institute of Molecular and Crystal Physics, Ufa Scientific Centre
[2] Russian Academy of Sciences,undefined
来源：
Russian Journal of General Chemistry | 2009年 / 79卷
关键词：
Cyclic Carbonate; Conformational Analysis; Conformational Isomerization; HyperChem Package; Methyl Analog;
D O I：
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摘要：
The conformational isomerization of 2-oxo-1,3-dioxane and its methyl analogs was investigated by means of ab initio RHF//6-31G(d,p) and MP2//6-31G(d,p) quantum-chemical methods. It is shown that in comparison with 1,3-dioxanes the potential energy surface of the mentioned compounds has a fewer number of stationary points and includes two minima corresponding to conformers of sofa or distorted sofa configuration and one maximum corresponding to 2,5-twist form. The value of potential barrier of interconversion of cyclic carbonates is significantly lower than that of the analogously substituted 1,3-dioxanes.
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页码：787 / 790
页数：3
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