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. 2021 Feb 9;12(13):4850–4865. doi: 10.1039/d0sc06628a

Fig. 5. Correlations of (A) experimental Gibbs activation energies ΔGexp and (B) Mayr electrophilicity descriptors E with quantum-chemically calculated Gibbs activation barriers ΔGcalcd(TS1) for the reactions of 7 with the electrophiles 1–5 at the SMD(DMSO)/M06-2X/6-31+G(d,p) level of theory (ΔG in kJ mol−1).

Fig. 5