Table 1. Energetics of Dimerization for 42.
| energya | S0-σ-42 |
T1-σ-42 | T1-π-42 | ||
|---|---|---|---|---|---|
| (kcal/mol) | total | ΔEXdefb | ΔEXintb | total | total |
| ΔESCC | –55.6 | 57.2 | –112.9 | –29.8 | –29.1 |
| ΔEdisp | –104.8 | –0.5 | –104.3 | –105.5 | –105.5 |
| ΔEsolv | 40.5 | 4.1 | 36.3 | 39.9 | 44.0 |
| ΔEel | 8.7 | 53.5 | –44.9 | 35.7 | 32.4 |
| ΔG298 | –20.8 | 0.6 | –0.2 | ||
| C–C (Å) | 1.602 | 1.601 | 3.029 | ||
a
GFN2-xTB energies (CH2Cl2 solvation) relative to 4•. ΔEel = ΔESCC – ΔEsolv – ΔEdisp, where ΔESCC, ΔEsolv, and ΔEdisp are respectively the self-consistent charge, solvation, and dispersion energy.
b
Deformation and interaction energy components; X corresponds respectively to SCC, disp, solv, and el.