Olefin Epoxidation by Molybdenum and Rhenium Peroxo and Hydroperoxo Compounds:
A Density Functional Study of Energetics and Mechanisms
, E-ISSN: 1520-510X
Yudanov Ilya V.
Technical University of Munich
A density functional study on olefin epoxidation by rhenium and molybdenum peroxo complexes has been carried out. Various derivatives of the systems CH3ReO3/H2O2, H3NMoO3/H2O2, and H3NOMoO3/H2O2 are characterized, including monoperoxo, bisperoxo, and hydroperoxo intermediates. Different pathways of oxygen transfer to the model olefin ethylene are discussed on the basis of computed transition structures and activation barriers.