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How does Lewis acid affect the reactivity of mononuclear high-valent chromium-oxo species? A theoretical study
- How does Lewis acid affect the reactivity of mononuclear high-valent chromium-oxo species? A theoretical study
- Choi, Yunhee; Pandey, Bhawana; Li, Xiao-Xi; Lee, Yong-Min; Cho, Kyung-Bin; Nam, Wonwoo
- Ewha Authors
- 남원우; 이용민; Li Xiao Xi
- SCOPUS Author ID
- 남원우; 이용민
- Issue Date
- Journal Title
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY
- BULLETIN OF THE KOREAN CHEMICAL SOCIETY vol. 42, no. 11, pp. 1501 - 1505
- DFT; C-H bond activation; high-valent chromium-oxo; Lewis acid; sulfoxidation
- WILEY-V C H VERLAG GMBH
- SCIE; SCOPUS; KCI
- Document Type
- 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.
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