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Reactions between Novichok agents and serine and the corresponding estimated free energy differences (ΔG). A230 + Serine → A230-Serine complex + HF (1) A232 + Serine → A232-Serine complex + HF (2) A234 + Serine → A234-Serine complex + HF (3).
| Novichok agent |
ΔG (kcal mol−1) |
||
|---|---|---|---|
| B3LYP1 | B3LYP2 | M06-2X2 | |
| A230 (1) | 0.427 | 2.519 | −0.891 |
| A232 (2) | 0.796 | 1.872 | −1.330 |
| A234 (3) | −0.316 | 1.628 | −1.938 |
