Driving Forces in the Sharpless Epoxidation Reaction: A Coupled AIMD/QTAIM Study.


In order to better understand the epoxide-formation step of the Sharpless epoxidation process, a set of 263 oxygen-transfer reactions reflecting the complexity of the Sharpless epoxidation process were studied using density functional theory (DFT) and Bader's quantum theory of atoms in molecules (QTAIM). The diversity within these reactions reflects the… (More)
DOI: 10.1021/acs.inorgchem.6b02770


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