Journal article
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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Bibliographic Details
- Journal:
- Inorganic chemistry
- Volume:
- 41
- Issue:
- 8
- Pages:
- 2026-2031
- Publication date:
- 2002-04-01
- DOI:
- EISSN:
-
1520-510X
- ISSN:
-
0020-1669
- Source identifiers:
-
50393
Item Description
- Language:
- English
- Pubs id:
-
pubs:50393
- UUID:
-
uuid:e7bc79d4-a881-4495-bcc3-276db1687b23
- Local pid:
- pubs:50393
- Deposit date:
- 2012-12-19
Terms of use
- Copyright date:
- 2002
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