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Abstract
We have theoretically studied the possibility of change stage of formation of new materials by using principles of molecular imprinting on the choice of compliance parameters of transition states (TS) to the parameters of existing porous materials. Geometric parameters TS of 1,3-dioxanes formed by Prins reaction between alkenes and formaldehyde dimer has been studied in MP2(fc)/6-31G(d,р) approximation. Energetic parameters and features interaction of these TS with zeolites A and carbon nanotubes (CNT) studied with molecular dynamics method. The highest level of interaction TS of 1,3-dioxane with zeolite A Caх[Al2хSiyOz]•nH2O being observed if the pore size is 5,1–5,4 Å. The highest level of this interaction being observed for pore size 9,4–10,9 Å by using CNT. Such a relationship of the interaction TS 1,3-dioxane and pore sizes of zeolites A and CNT suggest the possibility of exchange stage synthesis a new material by using a principles of molecular imprinting. In this case we can choose existing material if size its pore does conform to the investigated TS.
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