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χT curves.
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35
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0344332742
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-
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0345424275
-
-
note
-
H = 2.02, Fel-O-Fe2 = 110, and oxyHr, Fel-O = 1.85, Fe2-O = 1.88, Fe2-Oa = 2.00, Oa-Ob = 1.41, Fel-O-Fe2 = 125, Fe2-Oa-Ob = 116.
-
-
-
-
45
-
-
0000661804
-
-
The local coordinate systems on each Fe center are defined by the principal axes of the respective D tensors that were calculated as described. Neese, F.; Solomon, E. I. Inorg. Chem. 1998, 37, 6568.
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47
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0345424273
-
-
note
-
The relative energies of the Fe d-based MOs (Figure 2, Table 2) and the corresponding LF excited states (Table 1) differ substantially, indicating that electronic relaxation effects upon excitation are important.
-
-
-
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48
-
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0029466670
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0032577011
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51
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0345424271
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Thesis, Stanford University
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Reem, R. C. Thesis, Stanford University, 1986.
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Reem, R.C.1
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0032540695
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Brunold, T. C.; Tamura, N.; Kitajima, N.; Moro-oka, Y.; Solomon, E. I. J. Am. Chem. Soc. 1998, 120, 5674.
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53
-
-
0344130609
-
-
note
-
47 and oxo-bridged diferric complexes. Changing these values within reasonable limits did not significantly affect the fitted values of the other force constants.
-
-
-
-
54
-
-
0001229823
-
-
-1, and the force constant obtained for the Fe-O stretch is k(Fe-O) = 3.00 mdyn/Å, indicating that the relatively low frequency of v(Fe-O) in oxyHr reflects a weak Fe-O bond. Czernuszewicz, R. S.; Sheats, J. E.; Spiro, T. G. J. Am. Chem. Soc. 1987, 26, 2063.
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56
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0000681284
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33750605576
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58
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0001242382
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60
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33845281884
-
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Hartman, J. R.; Rardin, R. L.; Chaudhuri, P.; Pohl, K.; Wieghardt, K.; Nuber, B.; Weiss, J.; Papaefthymiou, G. C.; Frankel, R. B.; Lippard, S. J. J. Am. Chem. Soc. 1987, 109, 7387.
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0000550858
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-
65
-
-
0344562159
-
-
note
-
The coordinates of the Oa, Ob, μ-O, and H atoms were reoptimized with the remainder of the model kept frozen.
-
-
-
-
66
-
-
0344993154
-
-
note
-
-1 arises from large antiferromagnetic coupling in the corresponding excited states and involves oxo p orbitals that are oriented perpendicular to the hydrogen bond in oxyHr and thus should not be strongly affected by this interaction.
-
-
-
-
68
-
-
0344993153
-
-
note
-
62 exchange coupling arises from a net stabilization of the singlet ground state through second-order configuration interaction with metal-to-metal and double CT excited states.
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-
-
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