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. 2022 May 10;144(24):10752–10767. doi: 10.1021/jacs.2c01375

Table 1. UB3LYP/6-311+G* Calculated Homolytic Bond Dissociation Energiesab.

reaction F Cl Br OH OTf
(p-Cl–C6H4)3C• + X• → (p-Cl–C6H4)3CX 83.2 46.2 34.3 59.2 47.0
(C6H5)2CH• + X• → (C6H5)2CHX 91.3 55.4 43.6 67.6 56.8
(C6H5)(CH3)CH• + X• → (C6H5)(CH3)CHX 95.8 63.7 52.8 73.3 68.1
a

Data calculated at ΔE + ZPE level of theory with the solvent model included.

b

Values in kcal mol–1.