Table 1.
Calculated hyperfine splitting constants (in Gauss, G) at the PCM/B3LYP/6-31G**//B3LYP/6-31G* level of theory and experimentally obtained hyperfine splitting constants.
| adduct | isotropic hyperfine splitting constants (G) | ||
|---|---|---|---|
|
| |||
| Nitronyl-N | β-H | γ-H | |
|
| |||
| theoretical | |||
|
| |||
| DMPO•-OSO− | 10.8 | 6.1 | 2.3 |
| DMPO•-OSOH | 9.0 | 6.2 | 1.8 |
| DMPO•-SO2− | 11.7 | 18.8 | 1.9 |
| DMPO•-SO2H | 9.4 | 13.8 | 1.3 |
| DMPO•-OSO2− | 12.1 | 3.8 | 1.2 |
| DMPO•-OSO2H | 10.8 | 6.1 | 1.6 |
| DMPO•-SO3− | 11.0 | 9.4 | 1.0 |
| DMPO•-SO3H | 12.2 | 14.1 | 1.6 |
| DMPO•-OSO3− | 11.0 | 4.2 | 1.7 |
| DMPO•-OSO3H | 11.4 | 8.9 | 1.5 |
| experimental | |||
|
| |||
| DMPO•-SO3− | 14.52 | 16.11 | - |
|
| |||
| DMPO•-SO4− | 13.66 | 10.46 | 1.53 |
| DMPO•-OH | 15.04 | 14.75 | - |
| reported experimental61,62 | |||
| DMPO•-SO3− | 14.7 | 15.9 | |
| DMPO•-SO4− | 13.8 | 10.1 | 1.38 |