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How does Lewis acid affect the reactivity of mononuclear high-valent chromium-oxo species? A theoretical study

Title
How does Lewis acid affect the reactivity of mononuclear high-valent chromium-oxo species? A theoretical study
Authors
Choi, YunheePandey, BhawanaLi, Xiao-XiLee, Yong-MinCho, Kyung-BinNam, Wonwoo
Ewha Authors
남원우이용민Li Xiao Xi
SCOPUS Author ID
남원우scopus; 이용민scopusscopusscopus
Issue Date
2021
Journal Title
BULLETIN OF THE KOREAN CHEMICAL SOCIETY
ISSN
0253-2964JCR Link

1229-5949JCR Link
Citation
BULLETIN OF THE KOREAN CHEMICAL SOCIETY vol. 42, no. 11, pp. 1501 - 1505
Keywords
DFTC-H bond activationhigh-valent chromium-oxoLewis acidsulfoxidation
Publisher
WILEY-V C H VERLAG GMBH
Indexed
SCIE; SCOPUS; KCI WOS
Document Type
Article
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.
DOI
10.1002/bkcs.12397
Appears in Collections:
자연과학대학 > 화학·나노과학전공 > Journal papers
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