Table 2. QM Probabilities to Transfer the Proton Once the Contact Distance pxr is Reached. The Probabilities Concerning the PIL Only Were Taken From ref (28).
donor | acceptor | probability pref (%) |
---|---|---|
HOAc | OAc– | 68.4 |
HOAc | Im1 | 9.8 |
Im1H+ | OAc– | 99.4 |
Im1H+ | Im1 | 20.1 |
HPTSH3– | OAc– | 100.0 |
HPTSH3– | Im1 | 100.0 |
HPTSH3– | MeOH | 100.0 |
MeOH+2 | OAc– | 100.0 |
MeOH+2 | Im1 | 100.0 |
MeOH+2 | MeOH | 100.0 |