Theoretical study of keto-enol isomerization in H-ZSM-5 using DFT and oniom methods
收藏Mendeley Data2024-01-31 更新2024-06-27 收录
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http://doi.nrct.go.th/?page=resolve_doi&resolve_doi=10.14457/CU.the.2005.1812
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Conversions of acetaldehyde to hydroxyethylene, acetone to 2-hydroxypropylene, butanone to 2-hydroxybutene, 2-pentanone to 2-hydroxypentene, 3-methyl-2-butanone to 2-hydroxy-3-methylbutene and acetophenone to 2-hydroxyphenylethylene catalyzed by H-ZSM-5 have been theoretically studied using quantum chemical methods. Geometry optimizations of species reacting with H-ZSM-5 using of 3T and 5T cluster models computed at the B3LYP/6-31G(d) level and 50/3T and 72/3T cluster models computed at the ONIOM(B3LYP/6-31G(d):AM1) level have been carried out. Three steps of the reaction mechanism were found and thermodynamic properties of each reaction step and equilibrium constant of overall reaction have been obtained. The overall reaction of the conversion for all systems is endothermic.
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2024-01-31
