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Table 2
Computed reaction energies and estimated rate coefficients for the formation of adenine.
| S. No. | Reaction steps | Reaction Energies (kcal/mol)a | Rate | |
| Coefficients | ||||
| (cm3 s-1) | ||||
| Gas phase | PCM | Gas phase | ||
|
|
||||
| 1 | HCN+HCCN → | –21.69 (–14.86) | –16.27 (–10.51) | 2.13 × 10-17b |
| Molecule 1 | ||||
| 2 | Molecule 1 + H → | –107.03 (–97.69) | –112.39 (–103.46) | 7.96 × 10-9b |
| Molecule 2 | ||||
| 3 | Molecule 2 + NH2 | –47.13 (–43.86) | –41.03 (–38.93) | 6.24 × 10-12b |
| CN → Molecule3 | ||||
| 4 | Molecule 3 + CN | –88.34 (–83.71) | –96.56 (–90.39) | 1.80 × 10-9c |
| → Molecule 4 | ||||
| 5 | Molecule 4 + H → | –76.50 (–70.06) | –70.56 (–66.16) | 8.71 × 10-9c |
| Molecule 5 | ||||
| 6 | (a)Molecule 5 + CN | –110.65 (–107.78) | –107.17 (–104.57) | 1.89 × 10-9c |
| → Molecule 6a | ||||
| (adenine+HNC) | ||||
| (b)Molecule 5 + CN | –121.11 (–118.24) | –117.41 (–114.30) | 1.91 × 10-9c | |
| → Molecule 6b | ||||
| (adenine+HCN) | ||||
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