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. Author manuscript; available in PMC: 2019 Oct 17.
Published in final edited form as: J Am Chem Soc. 2018 Oct 8;140(41):13375–13386. doi: 10.1021/jacs.8b08371

Table 2.

The calculated energies for C–H abstraction at the C11 and C15 positions of II with model oxidants N and M1. For sake of simplicity, here the schematic reaction pathway is shown only for model oxidant N and for the C11–H oxidation

graphic file with name nihms-989841-t0017.jpg

C11 C15
Ox. ΔG‡/ΔH‡ ΔG/ΔH ΔG‡/ΔH‡ ΔG/ΔH
N 12.3/12.6 −10.3/−9.0 11.6/11.4 −4.7/−2.5
M1 11.9/11.6 −11.7/−11.2 10.1/9.2 −8.8/−5.2