Table 10. Computed Energy Barriers, Heats of Reaction, and High-Pressure Limiting Rate Constant Fits for the Reactions of C3–C4 Alkyl Radicalsa,b.
| reaction | Δ‡H0K | ΔrH0K | A | n | Ea |
|---|---|---|---|---|---|
| nĊ3H7 ⇌ iĊ3H7 | 158.09 | –13.86 | 2.22 × 1005 | 2.05 | 129.83 |
| nĊ3H7 ↔ C2H4 + ĊH3 | 127.91 | 91.40 | 1.10 × 1016 | –0.72 | 135.31 |
| Ċ4H9-1 ⇌ Ċ4H9-2 | 162.78 | –11.15 | 8.80 × 10–05 | 4.82 | 111.84 |
| Ċ4H9-1 ↔ C2H4 + Ċ2H5 | 124.29 | 89.93 | 3.64 × 1015 | –0.58 | 130.33 |
| Ċ4H9-2 ↔ C3H6 + ĊH3 | 129.45 | 93.21 | 1.87 × 1014 | –0.20 | 134.93 |
| iĊ4H9 ⇌ Ċ4H9-t | 150.21 | –21.17 | 8.08 × 1001 | 3.03 | 116.48 |
| iĊ4H9 ↔ C3H6 + ĊH3 | 129.86 | 86.81 | 1.46 × 1017 | –0.91 | 137.99 |
a
Units (ATn = s–1, energies = kJ mol–1).
b
Fit between 298 and 2000 K.