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Table 3
Computed relative stabilities with respect to the minimum energy isomer in each series ΔE (kcal mol−1), dipole moments μ (Debye).
| RNCO | ROCN | RCNO | RONC | |||||
|---|---|---|---|---|---|---|---|---|
| Substituent | ΔE | μ | ΔE | μ | ΔE | μ | ΔE | μ |
| None (anion) (a) | 0.0 | 1.62 | 67.1 | |||||
| None(radical) (b) | 0.0 | 0.64 | 62.0 | |||||
| H | 0.0 | 2.13 | 24.3 | 3.86 | 68.8 | 3.59 | 82.5 | 3.48 |
| CH3 | 0.0 | 3.10 | 25.7 | 4.59 | 56.0 | 4.80 | 81.7 | 4.13 |
| CH3CH2 | 0.0 | 3.37 | 23.6 | 5.00 | 58.1 | 4.92 | 79.6 | 4.53 |
| H2C=C | 0.0 | 2.31 | 28.2 | 4.24 | 59.0 | 4.35 | 84.7 | 3.72 |
| HC ≡C | 0.0 | 1.49 | 39.5 | 3.20 | 52.5 | 3.68 | 95.9 | 2.83 |
| C6H5 | 0.0 | 2.53 | 27.2 | 4.65 | 59.0 | 4.58 | 83.9 | 4.01 |
| Al (c) | 0.0 | 2.02 | 16.6 | 5.12 | 83.9 | 2.93 | 80.5 | |
| Mg (d) | 0.0 | 4.84 | 15.8 | 7.59 | 81.7 | 81.0 |
References. (a) Pak et al. (1997); (b)Saito & Amano (1970); (c)Trabelsi et al. (2019); (d)Vega-Vega et al. (2017).
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