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

Inorganic Chemistry, ISSN: 0020-1669, Vol: 41, Issue: 8, Page: 2026-2031
2002
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Density functional theory is used to probe the reaction of O with the unsaturated transition-metal fragments [M(bipy)], M = Cr, Fe. In both cases, calculations indicate that the O molecule is initially trapped as an ν bound superoxide ion, where the unpaired electron in the out-of-plane π* orbital of O is weakly coupled to those on the trivalent metal ion. In the chromium case, a cis-dioxo Cr complex is found to be significantly more stable than the superoxo species. The two minima are, however, separated by a large barrier, along with a change in spin state. For the iron analogue, the relative energies of the two minima are reversed, the superoxo complex being the global minimum. The energetics of the O activation processes are consistent with previously reported mass spectrometric experiments, where an adduct, [M(bipy)(O)], was detected only for chromium.

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