Table 1.
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 of MMH + O3→Diazomethane, using MP2/6311G(d) at 298K.
| Species | ΔH | ΔGsol | ΔHsol |
|---|---|---|---|
| MMH + O3 | 0 | 0 | 0 |
| TS1(b) | −15.2 | 5.5 | −34.3 |
| Int 1(b) | 29.8 | −34.4 | −33.5 |
| TS1(c) | −3.1 | 1.2 | −1.1 |
| Int 1(c) | −48.5 | −27.9 | −37.6 |
| TS1(d) | −58.7 | −21.9 | −38.5 |
| Int 1(d) | −53.8 | −34.5 | −34.7 |
| TS1(e) | −16.8 | −35.2 | −17.1 |
| Diazomethane | −62.4 | −9.6 | −90.7 |