Table 5.
Characteristics of hyperfine tensors of the protons H1B-H4B (MHz) derived from experimental HYSCORE spectra of the QB SQ.a,b
| Proton | a, T | A⊥=a–T | A||=a+2T |
|---|---|---|---|
| H1B (ridges 1B,2B) | −0.83±0.08, 5.2±0.16 | −6.0 | 9.6 |
| H2B (ridges 3B,4B) | −0.88±0.14, 3.71±0.26 | −4.6 | 6.5 |
| H3B (ridges 5B) | 1.09±0.35, 1.87±0.6 | −0.8 | 4.9 |
| H4B (ridges 6B) | 4.27±0.25, 1.92±0.35 | 2.4 | 8.1 |
| H4B (ridges 6B)c | 4.8±0.12, 1.59±0.25 | 3.2 | 8.0 |
a
The subscript B indicates assignments from experimental HYSCORE spectra of the QB semiquinone;
b
errors for a and T correspond to 95% prediction intervals for the linear regression results shown in Table S3;
c
sample in 2H2O.