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Опубликовано 2013-00-00 Опубликовано на SciPeople2014-07-17 12:34:09 ЖурналReaction Kinetics, Mechanisms And Catalysis

Theoretical investigation of the role of formaldehyde dimers in the Prins reaction
Kupova, O.Y., Vakulin, I.V., Talipov, R.F., Talipova G.R., Morozkin N.D. / Ольга Купова
Vol. 110, pp. 41-52
Аннотация Some features of adding formaldehyde dimer to alkenes by Prins reaction with oxygen-containing heterocycles formation are studied at the MP2(fc)/6-31G(d) computational level. The structure of the transition states, key intermediates are established and thermochemical reaction parameters are determined. It is shown that this interaction in the gas phase or nonpolar media with 1,3-dioxanes formation is a single-stage pseudo synchronous syn-addition. Alkyl substituents at the double bond reduce activation energy. It is revealed that the hydrogenated pyrans formation by the Prins reaction is possible not only with the participation of formaldehyde monomers, but with its oligomers either. However, the activation energy of this reaction is higher than that of 1,3-dioxanes formation.

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