Table 4 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‡ | |
TSK | 42 | 50 | 42 | 65 | 44 | 64 |
TSL | 20 | 43 | 28 | 56 | 20 | 52 |
TSM | 26 | 36 | 34 | 58 | 31 | 41 |
