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Computational calculated parameters for Type III reaction: nucleophilic aromatic substitution (Scheme 5).
| Solvent | X | μ [D] (most polar species) | Δμ[a] [D] | Ea [kcal mol−1] | ΔH[b] [kcal mol−1] |
|---|---|---|---|---|---|
| DMSO | F | 17.5 (Intermediate) | 13.1 | 16.7 | −10.7 |
| Cl | 14.0 (TS) | 10.3 | 20.8 | −23.5 | |
| Br | 15.6 (TS) | 11.6 | 18.2 | −24.1 |
[a] Δμ=μ TS−μ reactants; [b] ΔH=ΔHproducts−ΔHreactants.
