A density functional study of oxygen activation by unsaturated complexes [M(bipy)(2)](2+), M = Cr and Fe.
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-...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2002
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