| Calculateda kinetic isotope effects, R=Ph | ||||
|---|---|---|---|---|
| R | kHO/kDO | k12C/k13C=O | k12C/k13C=C | k16O/k18O=C |
| Ph | 4.37 | 1.019 | 1.007 | 0.993 |
| Phb | 1.18 | 1.043 | 1.027 | 1.019 |
| iPr | 4.049 | 1.026 | 1.0096 | 1.005 |
aB3LYP+D3/TZVP/SCRF=DMSO. bValues for proton relay mechanism involving an additional water molecule.