Stabilization of the transition state of the formation of 1,3-dioxanes on the prince reaction in the presence of carbon nanotubes.
Authors
G. G. Zaytunova
Bashkir state University, Ufa, Russia
P. A. Pasko
Bashkir state University, Ufa, Russia
I. V. Vakulin
Bashkir state University, Ufa, Russia
G. R. Talipova
Bashkir state University, Ufa, Russia
A. I. Vakulina
Ural State University of Economics, Yekaterinburg, Russia
Abstract
The possibility of increasing the selectivity of the formation of 4,4-dimethyl-1,3- dioxane by the Prins reaction, which is a key intermediate in the synthesis of isoprene by the "dioxane" method, has been studied using quantum chemistry and molecular dynamics. We considered the stabilization of the TS in carbon nanotubes.
