Table 4.
Reactivity descriptors. The complexes are ordered from high to low in terms of OH production.
| Complex | Global Descriptors | Condensed Descriptors (Cu Atom) | |
|---|---|---|---|
| Hardness η (eV) | Electrophilicity | Local Softness a | |
| Cu–Ala | 3.65 | 1.37 | 3.79 |
| Cu–AlaGly | 3.53 | 1.35 | 3.96 |
| Cu–AlaGly–phen | 3.37 | 1.05 | 3.24 |
| Cu–AlaPhe | 3.50 | 1.74 | 5.27 |
| Cu–PheAla | 3.48 | 1.80 | 5.39 |
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.