The skeletal isomerization of but-1-ene catalyzed by theta-1 zeolite

文献情報

出版日 2001-06-29

DOI 10.1039/B103429B

インパクトファクター 3.676

著者

M. Boronat, P. Viruela, A. Corma

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要旨

The complete mechanism for the skeletal isomerization of but-1-ene catalyzed by theta-1 zeolite was investigated theoretically by means of DFT calculations, and the influence of the local geometry of the active site and of electrostatic effects on the geometries of the species involved and on activation and reaction energies were analyzed. It was found that whereas the geometry and stability of alkoxide intermediates are strongly influenced by the local geometry of the active site, the ionic transition states are mainly stabilized by electrostatic effects. Both aspects result in a lowering of the activation energies of the elementary steps that form the mechanism and therefore in enhanced reactivity compared with previous studies that used a general H3Si–OH–AlH2–O–SiH3 cluster.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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