Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Parameters relevant to CPET reactivity for the phenol-bases at TS0.
| Dominant Pathways (μ,ν) | ||||||
|---|---|---|---|---|---|---|
| Compound | ζ0 (× 10−4)a | E* b | (0,0) | (0,1) | (0,2) | (0,3) |
| 1 | 19 | 1.6 | 25% | 61% | 7% | 0% |
| 2 | 2.0 | 2.1 | 6% | 60% | 33% | 1% |
| 3 | 45 | 1.7 | 17% | 78% | 5% | 0% |
| 1d | 7.9 | 1.6 | 0% | 26% | 62% | 5% |
| 2d | 1.0 | 2.1 | 0% | 3% | 84% | 12% |
| 3d | 27 | 1.7 | 0% | 63% | 32% | 3% |
From eq 9.
Energy required to reach TS0 from the optimized geometry of the neutral corrected for changes in zero point energy.
