Table 2.
Calculated Thermodynamic Properties, gaseous and solvated Relative Change in Enthalpy (ΔH in kcal/mol) and solvated Gibbs Free Energy (ΔGsol in kcal/mol) for the optimized structures involved in the reaction mechanism UDMH + O3 →Acetaldehyde, using MP2/6311G(d) at 298K.
| Species | ΔH | ΔGsol | ΔHsol |
|---|---|---|---|
| UDMH + O3 | 0 | 0 | 0 |
| TS2(a) | 26.5 | 10.1 | −1.7 |
| Int2(a) | −12.7 | −4.5 | 6.4 |
| TS2(b) | 37.6 | 8.7 | 11.9 |
| Int2(b) | −0.5 | −12.4 | −12.1 |
| TS2(c) | 11.3 | −11.9 | −48.5 |
| Int2(c) | −53.7 | −17.8 | −65.2 |
| TS2(d) | −10.0 | −12.2 | −19.0 |
| Int2(d) | −23.9 | −27.9 | −39.3 |
| TS2(e) | −6.1 | −16.8 | −15.5 |
| Int2(e) | −56.7 | −35.3 | −45.3 |
| TS2(f) | −42.8 | −24.2 | −81.4 |
| Int2(f) | −68.4 | −43.1 | −81.2 |
| TS2(g) | −9.6 | −39.1 | −77.9 |
| Int2(g) | −10.1 | −54.6 | −81.3 |
| TS2(h) | −46.6 | −49.4 | −59.3 |
| Acetaldehyde | −85.0 | −90.1 | −169.1 |