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. Author manuscript; available in PMC: 2018 Oct 9.
Published in final edited form as: Angew Chem Int Ed Engl. 2017 Sep 7;56(42):13006–13010. doi: 10.1002/anie.201707274

Figure 1.

Figure 1

Calculated free energy profile for addition of fluoride to either C(1) (pathway a, in red) or C(4) (pathway b, in blue) of 4 (M06-2X/6-311+G(d,p)/SMD(DMSO) level of theory).