Development of ways of improving effectiveness of izopren production by "dioxane" method in presence of zeolites of group SixOy.

Анотація

The possibility of increasing the selectivity of the formation of the 4,4-dimethyl-1,3-dioxane of 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 have considered the stabilization of the transition state (TS) of this reaction on zeolites of SixOy composition with pores of different cross sections (Table, Fig.). It is shown that the TS stabilization of the formation of 1,3-dioxane becomes most advantageous on zeolites with pore sizes of 6.25–7.01, 7.24–7.59 Å. Obviously, in this case, the TS can most conveniently be placed inside the pore of the zeolite and stabilized by intermolecular interactions with the entire inner surface of the pore.