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Enthalpy and Gibbs free energy differences for pathway 2 of phenyl isocyanate and alcohol reaction when DMTDA use as a catalyst.
| Molecular structure | Enthalpy ΔH [kJ mol−1] |
Gibbs Free energy ΔG [kJ mol−1] |
|---|---|---|
| Pre-complex_alcohol (22) | -71.37 | 27.41 |
| TS21 (23) | -39.63 | 69.56 |
| DMTMA(24)+ Urethane_AR | -86.67 | -36.25 |
