Table 2.
Parameters used to simulate X-band and D-band spectra of CcO tyrosyl radicals formed at pH 8 and pH 6.a
| pH 8 radical | pH 6 radical | ||||
|---|---|---|---|---|---|
| Component | Hβ1,2 | Hortho 1 | Hβ1 | Hβ2 | Hortho 1,2 |
| Ax | 4.5 | 7.2 | 16.5 | 14.9 | 9.1 |
| Ay | 4.2 | 2.2 | 17.9 | 14.0 | 2.9 |
| Az | 4.2 | 5.5 | 13.8 | 12.4 | 6.8 |
| Aiso | 4.3 | 5.0 | 16.1 | 13.4 | 6.3 |
| θb | ±60 | - | −26 | +34 | - |
| αc | - | +33 | - | - | ±33 |
a
The absolute values of hyperfine coupling constants are given in Gauss.
b
The dihedral angle (degrees) between the C–H bond of the beta carbon and the normal to the phenol ring plane.
c
The angle (degrees) between Ax and gx.