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. Author manuscript; available in PMC: 2019 Aug 22.
Published in final edited form as: J Am Chem Soc. 2018 Aug 10;140(33):10593–10601. doi: 10.1021/jacs.8b06699

Figure 6. Stereochemical models to account for the observed sense of stereoselectivity.

Figure 6.

Stereochemical model for reaction of L3–Mg–enolate complex with iminium ion; DFT studies were performed at the PBE0-D3BJ/def2TZVPP//M06L/DF-def2SVP level of theory in CH2Cl2 (SMD solvation model). See the Supplementary Information for details. Abbreviations: L3, PyBOX ligand; SMD, solvation model based on density; ΔΔEdisp = ΔΔE(PBE0-D3BJ) – ΔΔE(PBE0).