Abstract
Density functional theory calculations were performed to study the Lewis acid (Sc3+) effects on the reactivity of ultrahigh-valent chromium-oxo species toward both C-H bond activation and sulfoxidation reactions. Calculations confirm that the oxidizing power of chromium-oxo species is enhanced by binding Sc3+ ion. In sulfoxidation reactions, especially, binding Sc3+ ion enhances the redox potential of the chromium-oxo species, whereby the activation barrier is decreased dramatically. The details of the reactions obtained by theory are disclosed in this work.
Original language | English |
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Pages (from-to) | 1501-1505 |
Number of pages | 5 |
Journal | Bulletin of the Korean Chemical Society |
Volume | 42 |
Issue number | 11 |
DOIs | |
State | Published - Nov 2021 |
Keywords
- DFT • C-H bond activation
- high-valent chromium–oxo
- Lewis acid
- sulfoxidation