Table 1. Calculated Hydrogen Transfer Rates (k) Compared to Experimental kexp Data from Reference (26), as Well as Tunneling Enhancement Factors (κtun), Contributions from the Concerted Path to the Rate Rc = kconc/k, and Calculated Kinetic Isotope Effects (KIEs, kHH/kDD).
| T (K) | k (1011 s–1) | kexp (1011 s–1) | Rc | κtun | KIE | |
|---|---|---|---|---|---|---|
| HH | 150 | 2.190 | 1.62 ± 0.04 | 0.63 | 70 | |
| HH | 100 | 0.630 | 1.09 ± 0.08 | 0.95 | 1135 | |
| DD | 100 | 0.0025 | 0.03 ± 0.02 | 0.59 | 471 | 250 |