Table 3.
Parameters relevant to CPET reactivity for phenol-bases 1–3 with varied R. a
System | R at TS0 | R† b | E* c | ζ0 | ζtot | ζtot,H/ζtot,D |
---|---|---|---|---|---|---|
1 | 2.55 | 2.46 | 1.6 | 0.0019 | 0.0076 | 2.8 |
2 | 2.68 | 2.52 | 2.1 | 0.00020 | 0.0015 | 3.2 |
3 | 2.59 | 2.51 | 1.7 | 0.0045 | 0.0089 | 2.0 |
Distances are in Å, energies are in kcal mol−1.
R† indicates the optimal configuration for CPET, see text and Figure 6.
E* is the energy required to reach TS0 from optimized geometry of the neutral corrected for changes in ZPE.