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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 1.

The calculated energies for C–H abstraction at the C11 and C15 positions of I with model oxidants N, M1 and D1. For sake of simplicity, here the schematic reaction pathway is shown only for model oxidant N and for the C15–H oxidation.

graphic file with name nihms-989841-t0016.jpg

C11 C15
Ox. ΔG‡/ΔH‡ ΔG/ΔH ΔG‡/ΔH‡ ΔG/ΔH
N 12.8/12.0 −11.9/−9.5 12.0/10.4 −8.5/−7.3
M1 12.7/11.1 −10.8/−10.6 10.1/8.0 −9.1/−8.2
D1 10.4/11.0 −9.6/−7.0 11.3/12.1 −6.7/−2.2