Table 5 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‡ | |
TSN | 21 | 14 | 16 | 18 | 17 | 20 |
TSO | 384 | 394 | 387 | 401 | 316 | 326 |
TSP | 449 | 464 | 447 | 468 | 448 | 467 |
