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Опубликовано 2013-00-00 Опубликовано на SciPeople2014-07-17 12:36:21 ЖурналComputational And Theoretical Chemistry

Ab initio study of 1,3-dioxanes formation from formaldehyde dimer and alkenes
Kupova, O.Y., Vakulin, I.V., Talipov, R.F. / Ольга Купова
vol. 1013 , pp. 57-61
Аннотация Some features of adding formaldehyde dimer to alkenes with formation of alkyl-substituted 1,3-dioxanes by the Prins reaction in the gas phase are studied at the MP2(fc)/6-31G(d,p) computational level. The structure of the transition states and key intermediates is revealed and thermochemical reaction parameters are determined. It is shown that 1,3-dioxanes are mostly formed from the π-complex obtained in the result of formaldehyde dimer interaction with alkenes without intermediate formation of a σ-complex. Here the transformation of π-cation can be considered as a pseudo synchronous process. The synchrony degree and activation energy are considerably determined by the presence of alkyl substituents at the double bond.
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