Abstract
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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Original Russian Text © A.E. Kuramshina, S.A. Bochkor, V.V. Kuznetsov, 2009, published in Zhurnal Obshchei Khimii, 2009, Vol. 79, No. 4, pp. 624–627.
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Kuramshina, A.E., Bochkor, S.A. & Kuznetsov, V.V. Conformational analysis of six-membered cyclic carbonates. Russ J Gen Chem 79, 787–790 (2009). https://doi.org/10.1134/S1070363209040173
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DOI: https://doi.org/10.1134/S1070363209040173