Table 4.
Reactant | Transition State | Product | |
---|---|---|---|
Structure | |||
r(Fe–O) | 1.779 Å | 1.635 Å | 1.645 Å |
r(O–O) | 1.507 Å | 2.382 Å | |
r(Odist–H) | 2.947 Å | 1.979 Å | 0.971 Å |
r(H–C) | 1.098 Å | 1.118 Å | |
Spin Densities | |||
Fe | 0.83 | 1.22 | 1.21 |
Oprox | 0.21 | 0.74 | 0.84 |
OdistH | 0.02 | −0.80 | 0.00 |
Xanthene–H | 0.00 | −0.10 | −1.00 |
H-atom | 0.00 | 0.00 | 0.01 |