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. Author manuscript; available in PMC: 2023 Oct 7.
Published in final edited form as: ACS Catal. 2022 Sep 19;12(19):12014–12026. doi: 10.1021/acscatal.2c03743

Figure 4.

Figure 4.

Mono- and bisligated transition structures for oxidative addition of 2,4-dichloropyridine at Pd(IPr), Pd(PtBu3), and Pd(IMes). Free energies in kcal/mol relative to the lowest-energy preceding π-complex.15