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Updated: Feb 11, 2026

Preparation and Reactivity of Gasless Nanostructured Energetic Materials
Published on: April 2, 2015
Olefin Epoxidation by Methyltrioxorhenium: A Density Functional Study on Energetics and Mechanisms
Philip Gisdakis1, Serge Antonczak1, Sibylle Köstlmeier1
1Lehrstuhl für Theoretische Chemie der Technischen Universität München, D-85747 Garching (Germany), Fax: (+49) 89-289-13622.
Abstract:
A spiro attack on a peroxo group is calculated to be the preferred reaction pathway for olefin epoxidation with the catalytic system CH3 ReO3 /H2 O2 (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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