Table 3. Equilibrium Constants, Gibbs Free Energies (ET – in Ethanol, NM – in Nitromethane), Reactant-Accessible Area (RAA), and Amino Group Charges in Ethanol.
| compound | Ke (NM) | Ke (ET) | ΔG, kJ/mol (NM) | ΔG, kJ/mol (ET) | QNH2, a.u. (ET) | RAA, Å2 (NM) | RAA, Å2 (ET) |
|---|---|---|---|---|---|---|---|
| 3a | 4.073 × 104 | 4.080 × 103 | –26.30 | –20.60 | 0.0990 | 32.3345 | 30.8618 |
| 3b | 2.029 × 104 | 4.077 × 103 | –24.57 | –20.60 | 0.1597 | 32.4125 | 30.9070 |
| 3c | 1.346 × 103 | 1.990 × 102 | –17.85 | –13.11 | 0.216 | 32.3588 | 30.8691 |
| 3d | 2.071 × 103 | 2.426 × 102 | –18.92 | –13.61 | 0.230 | 32.3354 | 30.8564 |
| 3e | 1.234 × 103 | 1.690 × 102 | –17.64 | –12.71 | 0.2347 | 32.3090 | 31.0428 |
| 3f | 1.532 × 103 | 4.875 × 102 | –18.17 | –15.33 | 0.2220 | 32.4282 | 30.9562 |
| 3g | 6.257 × 102 | 2.916 × 101 | –15.95 | –8.36 | 0.3207 | 30.8295 | 29.5642 |
| 3h | 2.530 × 103 | 8.734 × 102 | –19.41 | –16.78 | 0.1636 | 32.4309 | 30.9200 |
| 3i | 3.009 × 103 | 5.657 × 102 | –19.84 | –15.70 | 0.2248 | 32.6209 | 30.8165 |
| 3j | 1.157 × 103 | 2.032 × 102 | –17.48 | –13.17 | 0.2671 | 32.4326 | 30.9541 |
| 3k | 1.096 × 104 | 1.787 × 103 | –23.05 | –18.55 | 0.0761 | 32.1514 | 30.7294 |
| 3l | 2.349 × 104 | 4.022 × 103 | –24.94 | –20.56 | 0.120 | 32.3260 | 30.8547 |
| 3m | 2.661 × 103 | 4.991 × 102 | –19.54 | –15.39 | 0.0905 | 30.5904 | 29.4223 |