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. Author manuscript; available in PMC: 2021 Apr 15.
Published in final edited form as: J Am Chem Soc. 2020 Apr 1;142(15):7225–7234. doi: 10.1021/jacs.0c02355

Table 2.

Analysis of distinct alkyl radical reactivity in Ni-bipyridine system.a

graphic file with name nihms-1669435-t0003.jpg
a

Gray: calculated energetics on inner-sphere reductive elimination step with different alkyl radicals; Green: related analysis on bond dissociation energy of Ni(III) intermediate; Yellow: activation strain-distortion/interaction analysis on reductive elimination transition state [relative electronic energy values were calculated with respect to the separate corresponding Ni(II) species and tert-butyl radical]. Relative free energy values were computed concerning the Ni(II) species at the UB3LYP-D3/def2-TZVPP-CPCM(THF)//UB3LYP-D3/def2-SVP-CPCM(THF) level of theory, bond dissociation energy and relative electronic energy values were calculated at the UB3LYP-D3/def2-TZVPP//UB3LYP-D3/def2-SVP-CPCM(THF) level of theory.