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. Author manuscript; available in PMC: 2018 Dec 21.

Published in final edited form as: New J Chem. 2017 Oct 20;41(24):14862–14870. doi: 10.1039/C7NJ03376A

Scheme 1 — Standard free energies of reaction for Path A and Path B obtained using at M06-2X/6-31+ G(d,p) + PCM (solvent = 2,2,2-trifluoroethanol) level of theory. Note: Reaction solvent (HFIP) is not listed in the Gaussian program list. This reaction also happens in trifluoroethanol in moderate yield.

Scheme 1 — Standard free energies of reaction for Path A and Path B obtained using at M06-2X/6-31+ G(d,p) + PCM (solvent = 2,2,2-trifluoroethanol) level of theory. Note: Reaction solvent (HFIP) is not listed in the Gaussian program list. This reaction also happens in trifluoroethanol in moderate yield.