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Olefin Epoxidation by Methyltrioxorhenium: A Density Functional Study on Energetics and Mechanisms

✍ Scribed by Philip Gisdakis; Serge Antonczak; Sibylle Köstlmeier; Wolfgang A. Herrmann; Notker Rösch

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
130 KB
Volume
37
Category
Article
ISSN
0044-8249

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✦ Synopsis

A spiro attack on a peroxo group is calculated to be the preferred reaction pathway for olefin epoxidation with the catalytic system CH ReO /H O (see picture). This finding is supported by density functional calculations on more than ten transition states for the most probable mechanisms. Hydration has significant effects on various reaction species: it stabilizes the intermediates and destabilizes, with one exception, the transition states.

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