Stabilization of the transition state of the formation of 1,3-dioxanes on the prince reaction in the presence of carbon nanotubes.

Автор(и)

  • 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

Анотація

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.

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