Reorganisation energy Inner-sphere

Figure 9. The inner-sphere self-exchange reorganisation energy of a number of complexes related to the blue copper proteins. The hatched bars indicate the reorganisation energy obtained when the reduced structure preferred a lower coordination number than the oxidised structure [68].

Table 7. Geometries and inner-sphere reorganisation energies for a number of cytochrome models calculated by the B3LYP method [24]. The haem group was modelled by Fe(porphine) and Met, His, Amt (amino terminal), Cys, Tyr, and Glu were modelled by S(CH3)2, Im, CH3NH2, SCHs", CsHeO", and CH3COO, respectively. All complexes were assumed to be in...

Table 8. Geometries and inner-sphere reorganisation energies for iron-sulphur models calcu-...

E. Sigfridsson, M.H.M. Olsson U. Ryde (2000) A comparison of the inner-sphere reorganisation energies of cytochromes, iron-sulphur clusters, and blue copper proteins , J. Mol. BioL submitted. 

In general terms, the theory of Marcus involves a model for ET reactions based on the approximation that the inner-coordination sphere energy is independent of the outer-sphere reorganisation. In its classical formulation, TM provides the rate for a self-exchange reaction such as reaction (16.1)... 

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