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Stratmann, R.E.1
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33847800977
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6 to transitions involving the Fe(I)-Fe(I) unit but does not provide specific transition assignments: Teo, B. K.; Hall, M. B.; Fenske, R. F.; Dahl, L. F. Inorg. Chem. 1975, 14, 3103-3117.
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Teo, B.K.1
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71
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15944413909
-
-
note
-
-1. See Supporting Information for more details.
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72
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0034321277
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(a) Bailey, S. E.; Cohan, J. S.; Zink, J. I. J. Phys. Chem. B 2000, 104, 10743-10749.
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Bailey, S.E.1
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74
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15944402899
-
-
note
-
-1 mode of 2 is substantially broadened and often appears on the slope associated with the Rayleigh scattering peak. Therefore, it was not possible to obtain a high-quality rR profile for this mode.
-
-
-
-
75
-
-
15944424020
-
-
note
-
The following approximations were also made for 2: (i) the elimination of the propane linkage in the pdt ligand, (ii) the modeling of CO ligands as single atoms, (iii) the inclusion of a small S⋯S interaction force constant, and (iv) the use of a single force constant for inequivalent internal coordinates involving the same set of atoms.
-
-
-
-
76
-
-
15944428668
-
-
note
-
Because of the symmetry inequivalence of all four Fe-S bonds in 2, the corresponding force constants are expected to show some variation. Consequently, when carrying out a NCA for 2, it is impossible to separate the role of interaction force constants from the differences in Fe-S force constants on the calculated frequencies of the ν(Fe-S) modes. As reasonable frequencies for these modes were calculated using a single set of Fe-S force constants and without inclusion of interaction force constants, these approximations should have only minor impact on the quality of the final force field. Nevertheless, the Fe-S stretching force constants determined for 2 are subject to somewhat greater uncertainties than those obtained for 1.
-
-
-
-
77
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0031605788
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(a) Kim, Y.; Babcock, G. T.; Surerus, K. K.; Fee, J. A.; Dyer, R. B.; Woodruff, W. H.; Oertling, W. A. Biospectroscopy 1998, 4, 1-15.
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Kim, Y.1
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Fee, J.A.4
Dyer, R.B.5
Woodruff, W.H.6
Oertling, W.A.7
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78
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0025065381
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(b) Lopez-Garriga, J. J.; Oertling, W. A.; Kean, R. T.; Hoogland, H.; Wever, R.; Babcock, G. T. Biochemistry 1990, 29, 9387-9395.
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Wever, R.5
Babcock, G.T.6
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80
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15944372711
-
-
note
-
As the same Fe-C-N and C-N force constants were used for both CN ligands and the δ(Fe-C-N) and ν(C-N) modes are largely uncoupled to the motions of the Fe-S core, the calculated frequencies for these two modes are nearly identical for the axial and basal CN ligands. Conversely, the axial and basal ν(Fe-CN) modes have distinct frequencies due to different degrees of vibrational coupling with the Fe-S stretching motions (Table 4).
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82
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0021473156
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(b) Yu, N. T.; Benko, B.; Kerr, E. A.; Gersonde, K. Proc. Natl. Acad. Sci. U.S.A. 1984, 81, 5106-5110.
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Yu, N.T.1
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83
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84
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0033546683
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2+, for which an Fe-C force constant of 1.673 mdyn/Å was determined. It appears that the large positive charge of this complex, which is distributed over a relatively small number of atoms, significantly reduces the strength of the Fe-COπ-backbonding interaction, leading to weaker Fe-C bonds. See the following reference: Bernhardt, E.; Bley, B.; Wartchow, R.; Willner, H.; Bill, E.; Kuhn, P.; Sham, I. H. T.; Bodenbinder, M.; Bröchler, R.; Aubke, F. J. Am. Chem. Soc. 1999, 121, 7188-7200.
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0001542020
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93
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15944419609
-
-
note
-
Given the experimental uncertainties inherent to both the rR profiles and the excited-state parameters extracted from the absorption spectra, the values determined for 1 are estimated to be accurate within ±0.2 units.
-
-
-
-
95
-
-
15944410030
-
-
note
-
k,3, the distortions in the second and third excited states are identical.
-
-
-
-
96
-
-
15944383490
-
-
note
-
The donor orbital for transition i is also Fe-Fe antibonding, but in a π fashion. As σ interactions are generally much stronger than π interactions, it is expected that this transition results in a net weakening of the Fe-Fe bond.
-
-
-
-
97
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0037386540
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Darensbourg, M. Y.; Lyon, E. J.; Zhao, X.; Georgakaki, I. P. Proc. Natl. Acad. Sci. U.S.A. 2003, 100, 3683-3688.
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Darensbourg, M.Y.1
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0842347863
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Tsai, K.R.5
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99
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0027164101
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(a) Fu, W.; Drozdzewski, P. M.; Morgan, T. V.; Mortenson, L. E.; Juszczak, A.; Adams, M. W. W.; He, S. H.; Peck, H. D.; Dervartanian, D. V.; Legall, J.; Johnson, M. K. Biochemistry 1993, 32, 4813-4819.
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Fu, W.1
Drozdzewski, P.M.2
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Mortenson, L.E.4
Juszczak, A.5
Adams, M.W.W.6
He, S.H.7
Peck, H.D.8
Dervartanian, D.V.9
Legall, J.10
Johnson, M.K.11
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100
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0023664629
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(b) Macor, K. A.; Czernuszewicz, R. S.; Adams, M. W. W.; Spiro, T. G. J. Biol. Chem. 1987, 262, 9945-9947.
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Macor, K.A.1
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Spiro, T.G.4
-
101
-
-
15944419019
-
-
note
-
-1.
-
-
-
-
102
-
-
15944374002
-
-
note
-
Cys bond distance was fixed at 2.35 Å, which is compatible with the distance of 2.38 Å found crystallographically.
-
-
-
-
103
-
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2942552106
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(a) Bruschi, M.; Fantucci, P.; De Gioia, L. Inorg. Chem. 2004, 43, 3733-3741.
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Bruschi, M.1
Fantucci, P.2
De Gioia, L.3
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105
-
-
15944410373
-
-
note
-
Geometry optimizations were also performed using the pdt ligand. The resulting structures were very similar to those obtained with a neutral dta ligand.
-
-
-
-
107
-
-
15944399502
-
-
note
-
b conformation.
-
-
-
-
108
-
-
0035820991
-
-
Razavet, M.; Davies, S. C.; Hughes, D. L.; Pickett, C. J. Chem. Commun. 2001, 847-848.
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Razavet, M.1
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0037009093
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George, S. J.; Cui, Z.; Razavet, M.; Pickett, C. J. Chem. - Eur. J. 2002, 8, 4037-4046.
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George, S.J.1
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Razavet, M.3
Pickett, C.J.4
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110
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15944366275
-
-
note
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-1.
-
-
-
|