Table 3.
Enthalpy and Gibbs free energy differences for pathway 1 of aliphatic isocyanate and alcohol reaction when DMTDA use as a catalyst.
| Molecular structure | Enthalpy ΔH [kJ mol−1] |
Gibbs Free energy ΔG [kJ mol−1] |
|---|---|---|
| DMTDA_al_pre_complex (1) | -51.28 | 1.37 |
| DMTDA_al_TS (2) | -39.49 | 18.35 |
| DMTDA_al_post_complex (3) | -58.55 | -12.79 |
| Pre-complex11 (4) | -80.21 | 14.42 |
| TS11_AL_N (5) | -32.52 | 76.12 |
| Post_min_TS11 (6) | -100.04 | 7.35 |
| TS12 (7) | -93.60 | 17.02 |
| Pre-complex_acid (8) | -107.10 | 1.27 |
| TS13 (9) | -113.38 | -1.40 |
| Post_min_TS13 (10) | -115.55 | -2.61 |
| DMTDA_al_post_complex1(3) +Urethane_AL | -177.53 | -80.02 |