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Comparison of activation free energies (ΔG‡) for the interconversion process obtained by different techniques.
| Compound | ΔG‡ NMR (kcal/mol) | T (°C) | ΔG‡ HPLC (kcal/mol) | T (°C) | ΔG‡ DFT (kcal/mol) | T (°C) |
|---|---|---|---|---|---|---|
| Nevirapine (NVP) | 16.7 | 49–52 | ΔG‡1→2 16.82 | −30 | 15.9 | 25 |
| ΔG‡2→1 16.96 | −30 | |||||
| Oxcarbazepine (OXC) | 17.7 | 33–133 | ΔG‡1→2 17.55 | −30 | 16.9 | 25 |
| DG‡2→1 17.68 | −30 |
