Fig. 5: Proposed reaction pathways. | Nature Synthesis

Fig. 5: Proposed reaction pathways.

From: Alkyl sulfonyl fluorides as ambiphiles in the stereoselective palladium(II)-catalysed cyclopropanation of unactivated alkenes

Fig. 5

a, DFT-computed reaction energy profile of the formation of cyclopropane 3aa. The DFT calculations were performed at the ωB97X-D/def2-TZVP/SMD(DMA)//B3LYP-D3(BJ)/6-31G(d)–SDD(Pd) level of theory. The reaction energy profile was calculated at the experimental reaction temperature (80 °C). See the ‘Density functional theory (DFT) calculations’ section in Supplementary Information for computational details. All Gibbs free energies and enthalpies are with respect to Pd-1. b, Oxidative addition transition states. All activation barriers are with respect to the enolate resting state Aʹʹ.

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