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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 6.

Figure 6.

Energy decomposition analysis (EDA) along the reaction coordinates of neutral Pd-catalyzed cis- and trans-aminopalladation (a and b, respectively) with phthalimide anion. The overall electronic effect term (ΔEelec, left column) is further dissected into electrostatics (ΔEelstat) and orbital interactions (ΔEorbital) in the right column. The DDE values are calculated from the energy difference between Markovnikov and anti-Markovnikov transition states (DDE = DEM – DEA). Therefore, positive DDE values indicate terms that favor anti-Markovnikov transition state; negative values indicate terms that favor Markovnikov transition state.