Table 4.
Calculated electronic (EHOMO), steric (Vbur%), and backbone flexibility (ΔEdist) parameters for all 18 ligands.a
| ligand | ΔG‡exp | ΔG‡predicted | EHOMO | Vbur% | ΔEdist |
|---|---|---|---|---|---|
| TPMANMe2 | 10.0 | 11.5 | −7.36 | 39.0 | 3.7 |
| TPMA*3 | 12.1 | 12.2 | −7.41 | 40.3 | 3.6 |
| TPMA*2 | 13.4 | 12.6 | −7.49 | 40.0 | 3.8 |
| Cyclam-B | 13.6 | 13.6 | −6.81 | 47.6 | 5.2 |
| TPMA*1 | 13.7 | 12.9 | −7.57 | 39.6 | 4.0 |
| Me6TREN | 13.8 | 14.5 | −7.34 | 45.7 | 4.0 |
| TPMA | 15.0 | 13.0 | −7.66 | 39.2 | 4.0 |
| BPED | 16.6 | 18.5 | −7.48 | 41.8 | 14.7 |
| PMDTA | 16.9 | 18.2 | −7.46 | 40.9 | 14.9 |
| Me4Cyclam | 17.7 | 16.8 | −6.92 | 49.6 | 9.0 |
| N[2,2,2] | 18.6 | 20.3 | −7.26 | 45.6 | 17.0 |
| BPMPA | 18.8 | 17.7 | −7.82 | 37.5 | 13.9 |
| bpy | 19.1 | 16.3 | −7.78 | 38.6 | 10.2 |
| Et6TREN | 19.3 | 19.9 | −7.33 | 56.5 | 5.1 |
| TPMAPh | 19.4 | 18.1 | −7.62 | 47.7 | 7.0 |
| TMEDA | 20.0 | 20.5 | −7.39 | 47.4 | 14.4 |
| N[3,2,3] | 20.6 | 21.0 | −7.21 | 51.1 | 13.6 |
| N[2,3,2] | 21.5 | 19.7 | −7.12 | 48.4 | 14.4 |
a
All calculated parameters are color-coded. Green indicates quantities that are favorable for reactivity, and red indicates quantities that lead to lower reactivity. All energies are in kcal/mol. EHOMO are in eV.