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Relative free energy for H- abstraction at different position of DCA by NO radical
| Reactions | kcal mol−1 (gas phase) | kcal mol−1 (ethanol phase) |
|---|---|---|
| DCA-C–C unsaturated + NO | 0.00 | 0.00 |
| DCA-C2-H + NO | 27.02 | 29.15 |
| DCA-C19H + NO | 20.96 | 23.57 |
| DCA-COO-H + NO | 39.60 | 43.78 |
