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Bocian, D.F.6
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8
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1842514013
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note
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-1 to compensate for the tendency of B3LYP DFT to overestimate transition energies?
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-
-
-
10
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0037496168
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Finazzo, C.; Harmer, J.; Jaun, B.; Duin, E. C.; Mahlert, F.; Thauer. R. K.; Van Doorslaer, S.; Schweiger, A. J. Biol. Inorg. Chem. 2003, 8, 586.
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Finazzo, C.1
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Duin, E.C.4
Mahlert, F.5
Thauer, R.K.6
Van Doorslaer, S.7
Schweiger, A.8
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11
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1842566388
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-
note
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-S·CoM.
-
-
-
-
12
-
-
1842514012
-
-
note
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n indicates the number of Ni 3d and S 3p valence electrons; e.g., for oxl-silent, n = 10.
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-
-
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13
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0025946408
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Rospert, S.; Bocher, R.; Albracht, S. P. J.; Thauer, R. K. FEBS Lett. 1991, 291, 371.
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14
-
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1842618539
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-
note
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6 (2.40 and 2.08 Å).
-
-
-
-
15
-
-
1842566392
-
-
note
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x2-y2 orbital (singly occupied in both Ni(l) and S = I Ni(II) species).
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-
-
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17
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0037473525
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Finazzo, C.; Harmer, J.; Bauer, C.; Jaun, B.; Duin, E. C.; Mahlert, F.; Goenrich, M.; Thauer, R. K.; Van Doorslaer, S.; Schweiger, A. J. Am. Chem. Soc. 2003, 125, 4988.
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Goenrich, M.7
Thauer, R.K.8
Van Doorslaer, S.9
Schweiger, A.10
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18
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84894484215
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(a) Zhang, Y.; Pavlosky, M. A.; Brown, C. A.; Westre, T. E.; Hedman. B.; Hodgson, K. O.; Solomon, E. I. J. Am. Chem. Soc. 1992, 114, 9189.
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Solomon, E.I.7
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19
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0029168628
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Solomon, E.I.7
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0000545154
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See, for example: Kumar, M.; Day, R. O.; Colpas, G. J.; Maroney. M. J. J. Am. Chem. Soc. 1989, 111, 5974.
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Pelmenschikov, V.; Blomberg, M. R. A.; Siegbahn, P. E. M.; Crabtree, R. H. J. Am. Chem. Soc. 2002, 124, 4039.
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