Fig. 5: Mechanism investigation. | Nature Communications

Fig. 5: Mechanism investigation.

From: C(alkyl)–C(vinyl) bond cleavage enabled by Retro-Pallada-Diels-Alder reaction

Fig. 5: Mechanism investigation.The alternative text for this image may have been generated using AI.

a Proposed Mechanism (ligands are omitted for clarity). b DFT calculated relative Gibbs free energy profiles for the paths I, II and III by B3LYP-D3(dichloroethane)/{6-311 + +G(d,p), SDD(Pd)} with respective to Im1. c Activation barrier of retro-Pd-DA step. d Activation barrier of the overall path.

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