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. Author manuscript; available in PMC: 2022 Jul 16.
Published in final edited form as: ACS Catal. 2021 Jun 28;11(14):8456–8466. doi: 10.1021/acscatal.1c01860

Table 4.

Free energies for the radical dissociation of hypothetical systems.

graphic file with name nihms-1720405-t0023.jpg
Entry R2 σa νa ΔG°rd (kcal/mol)b
1 t-Bu, 2h –0.20 1.24 -23.1
2 Me, 2i –0.17 0.52 -11.4
3 Ph, 2j –0.01 0.57 -5.1
4 H, 2k 0.00 0.00 1.2
5 Cl, 2l 0.23 0.55 -8.0
6 CF3, 2m 0.54 0.91 -9.0
a

Hammett sigma para (σp) and Charton steric (ν) parameters3 for the R groups.

b

Values are obtained using UM06/6–311+G(d,p),SMD: 1,4-dioxane // UB3LYP/6–31G(d).