Table 3 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‡ | |
TSG | 21 | 37 | 17 | 38 | 17 | 40 |
TSH | 13 | 30 | 13 | 17 | 18 | 21 |
TSI | 8 | 4 | 5 | 6 | 7 | 8 |
TSJ | 7 | 14 | 11 | 23 | 8 | 15 |
