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

An increasing of the selectivity of the formation of 1,3-dioxanes can be achieved in the presence of substances with a developed surface containing cavities of a certain cross section.

To this end, we studied the interactions of the transition state of formation of oxygencontaining heterocycles according to the Prince reaction with BNNT. The influence of diameter on the energy of stabilization of the transition state was determined. Energy parameters and the nature of the interaction of transition states with BNNT were determined using the Adsorption Locator module included in the program package Accelrys Material Studio.

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Номер

2018

Розділ

Квантова хімія