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. Author manuscript; available in PMC: 2019 Oct 31.
Published in final edited form as: J Am Chem Soc. 2019 Jul 19;141(30):11892–11904. doi: 10.1021/jacs.9b02893

Figure 5.

Figure 5.

Decomposition of the activation energies. The steric, electronic, and dispersion interactions between the two highlighted fragments in the aminopalladation transition states are computed using the distortion-interaction model and energy decomposition analysis methods. The two fragments in the EDA calculations of 9M-TS and 9A-TS (cis-aminopalladation) are defined as the Pd?Nu complex and the alkene. The two fragments of 6M-TS and 6A-TS (transaminopalladation) are defined as the nucleophile and the π-alkene-Pdcomplex.