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84907478760
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note
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An edge transition is observed at 7714.9 eV in 3 and at 7116.2 eV in 4, which can be attributed to multiple-scattering contributions from the linear MeCN group.
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41
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Sarangi, R., Aboelella, N., Fujisawa, K., Tolman, W. B., Hedman, B., Hodgson, K. O., and Solomon, E. I. J. Am. Chem. Soc. 2006, 128, 8286-8296
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42
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84907478759
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note
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2).
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43
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84907478758
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note
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- character in the ground state.
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44
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84907478757
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note
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Note that in an earlier publication 2 was assigned a S = 2 ground state based on the observation of paramagnetic NMR data. (17) Recent NMR data indicate that the previous assignment was erroneous, owing to the presence of extraneous contamination.
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45
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84907478756
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note
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2(S = 0).
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46
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65249183133
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Sarangi, R., Dey, M., and Ragsdale, S. W. Biochemistry 2009, 48, 3146-3156
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Sarangi, R.1
Dey, M.2
Ragsdale, S.W.3
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47
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84907478755
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note
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2 binding side.
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48
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84907478754
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note
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The calculations were performed in the appropriate spin states and were checked to confirm that the vertical oxidation only affected the metal center.
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49
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84907478753
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note
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+. (50, 51)
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