Table 2. Comparisons of Key Energies and Geometric Parameters in the HNO to NO Conversion Pathways.
| system | ΔG‡ (kcal/mol) | ΔG° (kcal/mol) | ΔRM···Na (Å) | refsb |
|---|---|---|---|---|
| [Cu(14-N4)] | 26.86 | –0.22 | 1.037 | t.w. |
| [Cu(14-N2S2)] | 21.10 | –18.53 | 1.078 | t.w. |
| [Cu(14-N2Se2)] | 19.14 | –21.62 | 1.201 | t.w. |
| [Cu(14-N2S2-Ts)] | 20.92 | –26.14 | 0.995 | t.w. |
| [Cu(14-N2S2-Bn)] | 16.57 | –25.20 | 1.102 | t.w. |
| CuDHX1 | 20.59 | –17.22 | 1.025 | (59) |
| Cu-Fl | 18.84 | –11.21 | 1.050 | (59) |
| Cu-Ts | 23.53 | –11.76 | 0.932 | (59) |
| Cu-Me4 | 19.02 | –14.29 | 0.971 | (59) |
| CuZnSOD | 10.98 | –42.66 | 0.374 | (61) |
| CuZnSOD model | 12.12 | –12.80 | 1.076 | (69) |
| myoglobin | –1.92 | –10.07c | N.A. | (60) |
| catalase | –1.18 | –11.13c | N.A. | (60) |
a
N.A. means not applicable.
b
Reference number. t.w. means this work.
c
The reaction energy is up to the NO-bound reduced metal, not the NO-released system.