Table 2 Kinetic parameters (Ea and ΔG‡) for the protonation of trans-PA (in kJ mol−1) at 298.15 K.
From: Computational study of the unimolecular and bimolecular decomposition mechanisms of propylamine
Transition states | B3LYP/6-31G(d) | B3LYP/6-311++G(3df,3pd) | CBS-QB3 | |||
|---|---|---|---|---|---|---|
Ea | ΔG‡ | Ea | ΔG‡ | Ea | ΔG‡ | |
TSC | 34 | 52 | 27 | 55 | 24 | 38 |
TSD | 37 | 48 | 66 | 48 | 13 | 37 |
TSE | 3 | 18 | 1 | 15 | 1 | 13 |
TSF | 11 | 20 | 11 | 32 | 8 | 19 |
