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Volumn 129, Issue 47, 2007, Pages 14697-14709

Isotopic probing of molecular oxygen activation at copper(I) sites

Author keywords

[No Author keywords available]

Indexed keywords

COPPER; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; REACTION KINETICS;

EID: 84961977070     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja074620c     Document Type: Article
Times cited : (108)

References (156)
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    • Similar results have been obtained in magnetic circular dichroism studies (Schindler, S. Personal communication.) and will be the subject of a forthcoming manuscript.
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    • High-energy, end-on dioxygen adducts have also been proposed to form at diiron active sites. See: Wei, P.; Skulan, A. J.; Wade, H.; DeGrado, W. F.; Solomon, E. I. J. Am. Chem. Soc. 2005, 127, 16098-16106.
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    • 2 binding to transition metal compounds.
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    • Reference 20b describes what may be one of the first uses of density functional methods to calculate oxygen isotope effects relevant to those measured in refs 13a and 13b. There is disagreement between the experimental and calculated values for reasons that are not yet understood.
    • Reference 20b describes what may be one of the first uses of density functional methods to calculate oxygen isotope effects relevant to those measured in refs 13a and 13b. There is disagreement between the experimental and calculated values for reasons that are not yet understood.
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    • Using E1/2, 0.26 V versus NHE for [Cu(TMG 3Tren]2+/1+ in acetone (ref 15) and E1/2, 0.62 V versus NHE for O2 in DMF, as quoted in Sawyer, D. T, Sobkowiak, A, Roberts, J. L, Jr. Electrochemistry for Chemists, 2nd ed, Wiley: New York, 1995; pp 364-372
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    • 2 binding are discussed in refs 11, 13b, 68 pp 18-25, ref 80 pp 44-47, and in the classic monograph: Melander, L.; Saunders, W. H., Jr. Reaction Rates of Isotopic Molecules; Wiley: New York, 1980; pp 45-49, 64-83, 272-275.
    • 2 binding are discussed in refs 11, 13b, 68 pp 18-25, ref 80 pp 44-47, and in the classic monograph: Melander, L.; Saunders, W. H., Jr. Reaction Rates of Isotopic Molecules; Wiley: New York, 1980; pp 45-49, 64-83, 272-275.
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    • The end-on geometry has also been supported by recent density functional calculations in ref 4 9
    • The end-on geometry has also been supported by recent density functional calculations in ref 4 9.


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