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A density functional study of oxygen activation by unsaturated complexes [M(bipy)(2)](2+), M = Cr and Fe.

Abstract:

Density functional theory is used to probe the reaction of O(2) with the unsaturated transition-metal fragments [M(bipy)(2)](2+), M = Cr, Fe. In both cases, calculations indicate that the O(2) molecule is initially trapped as an eta(2)-bound superoxide ion, where the unpaired electron in the out-of-plane pi orbital of O(2) is weakly coupled to those on the trivalent metal ion. In the chromium case, a cis-dioxo Cr(VI) complex is found to be significantly more stable than the superoxo species. ...

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Publication status:
Published

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Publisher copy:
10.1021/ic010782c

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Journal:
Inorganic chemistry
Volume:
41
Issue:
8
Pages:
2026-2031
Publication date:
2002-04-05
DOI:
EISSN:
1520-510X
ISSN:
0020-1669
URN:
uuid:e7bc79d4-a881-4495-bcc3-276db1687b23
Source identifiers:
50393
Local pid:
pubs:50393
Language:
English

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