Table 4.
Intramolecular 2H KIEs measured at -23 °C as a function of solvent, computed KIEs under assumptions of no stereoinversion and facile stereoinversion, and ratios of primary to secondary 2H KIEs for the two distinct transition structures.
| CH2Cl2 | CCl4 | PhCl | C2H4Cl4 | CHCl3 | |
|---|---|---|---|---|---|
| ε | 8.9 | 2.2 | 5.6 | 10.1 | 4.7 |
| μ | 1.14 | 0.00 | 1.54 | 1.80 | 1.15 |
| 2H KIE (Expt.) | 2.08 ± 0.07 | 2.17 ± 0.04 | 2.14 | 2.08 | 1.98 |
| 2H KIE (no inversion) | 1.53 | 1.51 | 1.41 | 1.52 | 1.52 |
| 2H KIE (inversion) | 1.65 | 1.81 | 1.68 | 1.64 | 1.70 |
| (1°/2°) KIE (endo-TS1) | 1.62 | 1.75 | 1.64 | 1.61 | 1.67 |
| (1°/2°) KIE (exo-TS1) | 1.72 | 1.86 | 1.74 | 1.71 | 1.76 |