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Electronic properties and reactivity patterns of high-valent metal-oxo species of Mn, Fe, Co, and Ni

Title
Electronic properties and reactivity patterns of high-valent metal-oxo species of Mn, Fe, Co, and Ni
Authors
Li, Xiao-XiCho, Kyung-BinNam, Wonwoo
Ewha Authors
남원우Li Xiao Xi
SCOPUS Author ID
남원우scopus
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. 1506 - 1512
Keywords
DFThigh-valent metal-oxohydrogen atom abstractionreaction mechanism
Publisher
WILEY-V C H VERLAG GMBH
Indexed
SCIE; SCOPUS; KCI WOS
Document Type
Article
Abstract
Density functional theory (DFT) calculations were performed for a series of significant terminal high-valent metal-oxo complexes, where the metals are Mn, Fe, Co, and Ni, to reveal their electronic property and reactivity patterns toward the inert C-H bond activation. We found that as the metal center changes from Mn to Ni, the bond strength of metal-oxo decreases while the oxyl character of the oxygen increases, which suggests an increase in the hydrogen-abstraction reactivity. This prediction was further strengthened by theoretical reactivity studies, that is, the reactivities of these four metal-oxo species toward inert C-H bond followed an order of MnO approximate to FeO MUCH LESS-THAN CoO < NiO. At the orbital level, it was found that three different electron transfer mechanisms were active among these four species. Thus, this study would provide an explanation and intuitive clues for chemists to understand the nature of the high-valent late transition metal-oxo species.
DOI
10.1002/bkcs.12389
Appears in Collections:
자연과학대학 > 화학·나노과학전공 > Journal papers
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