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
β¦ LIBER β¦
ChemInform Abstract: Olefin Epoxidation by Methyltrioxorhenium: A Density Functional Study on Energetics and Mechanisms.
β Scribed by P. GISDAKIS; S. ANTONCZAK; S. KOESTLMEIER; W. A. HERRMANN; N. ROESCH
- Book ID
- 101871137
- Publisher
- John Wiley and Sons
- Year
- 2010
- Weight
- 25 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0931-7597
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¨à bstract Ž . Ž . Olefin epoxidation by Mo VI peroxo complexes was computationally investigated DFT B3LYP for various monoper-Ž .Ž .Ž . Ž . oxo models X MoO O H O NH with anionic ligands X and for the experimentally known complex MoO O 2 2 2 3 2 Ž .Ž . dipic H O . All these monoperoxo complexes exh