Fig. 4: Computational studies. | Nature Communications

Fig. 4: Computational studies.

From: Modular access to chiral bridged piperidine-γ-butyrolactones via catalytic asymmetric allylation/aza-Prins cyclization/lactonization sequences

Fig. 4

a/b The formation and structural analysis for Cu(I)-azomethine ylide Cu-AY and π-allyliridium(III) species Ir-A1. c The C−C coupling transition states for the allylation of Cu(I)-ylide Cu-AY by allyliridium(III) Ir-A1 along with distortion/interaction analysis and non-covalent interaction analysis. Free energies are given in kcal/mol and relative to Cu-AY and Ir-A1, and selected bond distances are labelled in Å.

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