Features of formation transition states of 1,3-dioxanes by Prins reaction in the pores of synthetic zeolites A and carbon nanotubes
| Autor: | I. V. Vakulin, Rifkat F. Talipov, P. A. Pasko, G. R. Talipova, O. Yu. Kupova |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
010405 organic chemistry Dimer General Chemistry Carbon nanotube Prins reaction 010402 general chemistry Condensed Matter Physics 01 natural sciences Transition state 0104 chemical sciences law.invention chemistry.chemical_compound Molecular dynamics chemistry Chemical engineering Mechanics of Materials law General Materials Science Porous medium Zeolite Molecular imprinting |
| Zdroj: | Microporous and Mesoporous Materials. 270:30-33 |
| ISSN: | 1387-1811 |
| DOI: | 10.1016/j.micromeso.2018.05.001 |
| Popis: | 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 A. The highest level of this interaction being observed for pore size 9,4–10,9 A 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect