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- W2022683150 abstract "Modern electronic structure methods including complete active space perturbation theory to second order (CASPT2), and a range of density functional (DFT) methods are used to characterize the intermediates and transition states associated with ethylene epoxidation by chromyl chloride. A novel zwitterionic direct addition pathway is characterized which, when coupled with a dinuclear complex, exothermically produces epoxide through a pathway with a small kinetic barrier." @default.
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- W2022683150 date "2003-08-21" @default.
- W2022683150 modified "2023-09-26" @default.
- W2022683150 title "Mechanism of Chromyl Chloride Epoxidation" @default.
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- W2022683150 doi "https://doi.org/10.1021/ja036086o" @default.
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