Table 1. Summary of the Resonance Positions, Experimental Thresholds, and Calculated Thermodynamic Thresholds for the Fragment Anions Formed upon Electron Attachment to Uracil-5-yl O-Sulfamate.
| threshold (eV) at 1.58 × 10–11 atm |
||||||||
|---|---|---|---|---|---|---|---|---|
| maxima
of peak positions (eV) |
calcd |
|||||||
| mass m/z | anion | 1 | 2 | 3 | 4 | expt 430.15 K | 298.15 K | 430.15 K |
| 127 | C4H3N2O3 | ∼0 | 0.2 | 1.5 | – | ∼0 | –0.36 | –0.90 |
| 126 | C4H2N2O3 | ∼0 | 0.1 | 0.2 | 1.2 | ∼0 | –0.25 | –0.78 |
| 99 | C3H3N2O2 | 0.1 | 0.8 | – | – | ∼0 | –0.66 | –1.70 |
| 96 | NH2SO3 | ∼0 | 0.3 | 1.3 | – | ∼0 | –0.12 | –0.65 |
| 95 | NHSO3 | ∼0 | 0.2 | – | – | ∼0 | –0.89 | –1.41 |
| 86 | C2H2N2O2 | 0.1 | 0.3 | 0.9 | – | ∼0 | – | – |
| 80 | NH2SO2 | ∼0 | – | – | – | ∼0 | –0.79 | –1.33 |
| SO3 | ∼0 | –1.76 | –2.29 | |||||
| 64 | SO2 | 1.1 | 5.8 | – | – | ∼0 | 0.09 | –0.45 |
| 62 | NSO | 0.6 | 0.8 | – | – | ∼0.3 | –0.98 | –2.01 |
| 48 | NH2O2 | 5.0 | 5.4 | – | – | ∼4.5 | 3.84 | 3.31 |
| 42 | OCN | ∼0 | 0.4 | 1.3 | – | ∼0 | – | – |
| 16 | NH2 | 4.9 | 8.3 | 11.6 | – | ∼4 | 2.63 | 2.11 |
| O | ∼4 | 2.86 | 2.40 | |||||