Table 1. Rupture force and difference in bond distance between reactant and transition state.
| Reaction | Mechanism | Fmax (pN) | Δd(FeS) (Å) |
|---|---|---|---|
| A, step 1 | AnDn | 548 | 0.2 |
| A, step 2 | AnDn | 651 | 0.3 |
| C, step 1 protonated | AnDn | 298 | 0.2 |
| C, step 2 neutral | An+Dn | 963 | 0.2 |
| C, step 2 protonated | Dn+An | 350 | 0.6 |
| D, step 1 | Dn | 579 | 1.1 |
Rupture force (Fmax in pN) and difference in bond distance (Δd(FeS) in Å) are calculated with the COGEF method. Steps 1 and 2 correspond to the first and second FeS bond cleavage, respectively (Fig. 4).