Table 3.
Reactivity descriptors. The complexes are ordered from high to low in terms of SOD-like activity.
| Complex | Global Descriptors | Condensed Descriptors (Cu Atom) | Cu Contribution (%) | ||
|---|---|---|---|---|---|
| Dipole Moment (D) | Hirshfeld Atomic Charge | Electrophilicity | Local Softness a | β LUMO | |
| Cu–AlaPhe | 19.8 | 1.15 | 1.74 | 5.27 | 68.8 |
| Cu–AlaGly–phen | 26.1 | 1.31 | 1.05 | 3.24 | 0.37 |
| Cu–Ala | 0.46 | 0.98 | 1.37 | 3.79 | 1.87 |
| Cu–PheAla | 19.1 | 1.17 | 1.80 | 5.39 | 0.54 |
| Cu–AlaGly | 20.2 | 1.00 | 1.35 | 3.96 | 0.85 |
a s+Cu = (VIP − VEA)−1 f+Cu, where VIP = vertical ionization potential (E(N − 1) − E(N)), VEA = vertical electron affinity (E(N) − E(N + 1)), and f+Cu is the condensed-to-copper Fukui function for the nucleophilic attack.