Table 1. Radical Stabilization Energies (RSE) Based on Equation 1 at the ωB97X-D/6311-G** and CCSD(T)/aug-cc-pVTZ Level of Theory and Spin Populations at the P-Center of RR′P• Radicals.
| R | R′ | RSE ωB97X-D/6-311G** (kcal·mol–1) | RSE CCSD(T)/aug-cc-pVTZ (kcal·mol–1) | ρspin (e) |
|---|---|---|---|---|
| CH3 | H | –1.8 | –3.8 | 1.032 |
| CH3 | CH3 | –3.2 | –4.7 | 1.000 |
| NH2 | H | –7.8 | –9.1 | 0.844 |
| NH2 | NH2 | –5.1 | –7.8 | 0.843 |
| –CH=CH2 | H | –7.4 | –6.2 | 0.865 |
| –CH=CH2 | –CH=CH2 | –13.3 | –13.4 | 0.734 |
| –N=CH2 | H | –5.4 | –6.2 | 0.875 |
| –N=CH2 | –N=CH2 | –11.1 | –11.6 | 0.751 |