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. 2015 Dec 16;55(5):1797–1800. doi: 10.1002/anie.201510602

Figure 2.

Figure 2

Calculated reaction pathway for the deprotonated intermediate under silver(I) catalysis. Calculated at the CPCM (DCM) M06/def2-TZVP// B3LYP/6-31G(d) (LANL2DZ for Ag) level of theory. Free energies in kcal mol−1.