Table 2.
Sample | δFe (mm/s) | ΔEQ (mm/s) | S | Fe Spin Population | NO Spin population |
---|---|---|---|---|---|
57Fe-ZnPPFeBMb1 | 1.13 (1.13)a | 2.85 (3.15)a | 2 | 3.75b | N/A |
57Fe-ZnPPFeBMb1-NO | 0.69 (0.70)a | −1.70 (−2.01)a | 3/2 | 3.66b | −0.90b |
Mössbauer parameters were calculated from active site model, and
spin populations were calculated from QM/MM calculations.