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84907478781
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For complex I, a larger basis set was required to reproduce its experimental geometry
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60
-
-
84907478779
-
-
note
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eff. The oxidation states derived here do not include the effect of the LF.
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61
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0002778501
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84907478767
-
-
Unoccupied orbitals are used here to visualize the uncompensated occupied orbitals of opposite spin, which are strongly mixed because of spin polarization
-
Unoccupied orbitals are used here to visualize the uncompensated occupied orbitals of opposite spin, which are strongly mixed because of spin polarization.
-
-
-
-
63
-
-
84907478768
-
-
note
-
The results for the pure functional BP86 are not presented because they do not reproduce the energy splitting and the intensity pattern of the pre-edge in the S K-edge XAS.
-
-
-
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64
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39049087114
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-
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84907478769
-
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note
-
2 (β) because of exchange stabilization of the quintet final state on the Fe.
-
-
-
-
66
-
-
84907478770
-
-
note
-
Note that while the net charge donation from NO to Fe is larger in complex I (∼58%) than in complex II (∼45%), the NPA charge for complex I (1.8) is higher than complex II (1.5) because of differences in donation from the other ligands. This is consistent with the oxidation states estimated from the S K-edge energies in Supporting Information
-
-
-
-
67
-
-
84907478771
-
-
note
-
2and dxy orbitals.
-
-
-
-
68
-
-
84907478772
-
-
note
-
AFs at bottom of Scheme 3).
-
-
-
-
71
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0000262727
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Yamaguchi, K.8
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72
-
-
84907478773
-
-
note
-
xz) = 3 B + C.
-
-
-
-
76
-
-
84907478774
-
-
note
-
6], which have π back-bonding as in the FeNO complexes.
-
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78
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0002424327
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Weiss, J. J. Nature 1964, 202, 83-84
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Weiss, J.J.1
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81
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84907478775
-
-
note
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2orbitals (dependent on the ligand field of the Fe).
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82
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0007671924
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Collman, J. P., Gagne, R. R., Gray, H. B., and Hare, J. W. J. Am. Chem. Soc. 1974, 96, 6522-6524
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Collman, J.P.1
Gagne, R.R.2
Gray, H.B.3
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83
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55549126854
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Chen, H.1
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