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Redox-induced formation and cleavage of O-O sigma and pi bonds in a peroxo-bridged manganese dimer: A density functional study

Abstract:

The structural and electronic consequences of reduction and oxidation of a peroxo-bridged Mn2IV/IV dimer, Mn2(μ-O)2(μ-O2)(NH3) 62+, are examined using approximate density functional theory. In both cases, the initial electron-transfer step is localized on the metal centers, but subsequent structural rearrangement results in transfer of the excess charge to the μ-O2 unit, with concomitant regeneration of the Mn2IV/IV core. Two-electron reduction results in population of the O-O σ* orbital and ...

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Publication status:
Published

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Publisher copy:
10.1021/ic981253k

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Journal:
INORGANIC CHEMISTRY
Volume:
38
Issue:
3
Pages:
550-558
Publication date:
1999-02-08
DOI:
EISSN:
1520-510X
ISSN:
0020-1669
Source identifiers:
50480
Language:
English
Pubs id:
pubs:50480
UUID:
uuid:2214683a-f808-428e-a8e6-cbb1a3a148cd
Local pid:
pubs:50480
Deposit date:
2012-12-19

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