Fig. 7: Computational study. | Nature Communications

Fig. 7: Computational study.

From: A general synthesis of azetidines by copper-catalysed photoinduced anti-Baldwin radical cyclization of ynamides

Fig. 7

Computed free energy profiles of 4-exo-dig, 5-endo-dig and reduction (1a only) of 1a (blue) and 8 (green) from the respective radical species I at the M052X-D3,MeCN/def2-QZVPP/M052X-D3/def2-TZVP level of theory. Also shown are the structures of TS-E1a and TS-Z1a where differences in clashing of the vinyl radical and the amine reductant are highlighted to rationalize the kinetic predominance of Z isomer formation (hydrogens not involved in reduction or primarily in the clashing between the vinyl radical and amine are omitted for clarity).

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