Table 8. Contributions to ΔEdim: ΔEprep, ΔEint, ΔEdisp (kcal·mol–1), and P–P Bond Distances (Å) in the Dimers of 12DTBP, 12BTMSP, 21DTBP, 21BTMSP, and IV at the ωB97X-D/6-311G** Level of Theory.
| radical | ΔEdim (kcal·mol–1) | ΔEprep (kcal·mol–1) | ΔEint (kcal·mol–1) | ΔEdisp (kcal·mol–1) | P–P distance (Å) |
|---|---|---|---|---|---|
| 12DTBP | 10.5 | 69.5 | –59.0 | –56.8 | 2.307 |
| 12BTMSP | 0.8 | 67.3 | –66.5 | –56.8 | 2.362 |
| 21DTBP | 8.0 | 70.9 | –62.9 | –61.7 | 2.359 |
| 21BTMSP | 1.6 | 67.6 | –66.0 | –58.2 | 2.378 |
| IV | 11.5 | 47.9 | –26.4 | –44.8 | 2.285 |