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. Author manuscript; available in PMC: 2017 Nov 28.
Published in final edited form as: J Am Chem Soc. 2016 Aug 31;138(36):11946–11957. doi: 10.1021/jacs.6b07347

Figure 3.

Figure 3

Overlay of TS geometries in the active site model using DFTB3 (A) and DFT (B). In both cases, TS structure is very similar for all the substrates studied. All TSs are early in the reaction coordinate, with little cleavage of the P-Olg bond (cf. Table 3).