Table 2. Energy (ΔE), Enthalpy (ΔH), Entropy (ΔS), and Free Energy (ΔG) Changes of CO2 Reaction with [CH(CN)2]− at 298 K and 1 bara.
| reactant | product | ΔE (kJ/mol) | ΔH (kJ/mol) | ΔS (J/mol/K) | ΔG (kJ/mol) |
|---|---|---|---|---|---|
| [CH(CN)2]− + CO2 | [CH(CN)2COO]− | –18.2 | –12.7 | –149.1 | 31.8 |
| [E-C(CN)2COOH]− | –39.8 | –32.6 | –153.8 | 13.3 | |
| [Z-C(CN)2COOH]− | –48.4 | –40.8 | –156.0 | 5.7 | |
| 2[CH(CN)2]− + 2CO2 | [CH(CN)2COO]22– | –23.6 | –15.3 | –212.8 | 48.1 |
| [E-C(CN)2COOH]22– | –40.0 | –29.9 | –233.6 | 39.8 | |
| [Z-C(CN)2COOH]22– | –71.4 | –61.9 | –225.2 | 5.2 |
a
All numbers in the table are based on per mole of CO2 without an explicit cation. The energy sum of separate carbanions and CO2 molecules is set as zero.