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. Author manuscript; available in PMC: 2021 Aug 12.
Published in final edited form as: J Am Chem Soc. 2020 Jul 30;142(32):13917–13933. doi: 10.1021/jacs.0c06243

Scheme 1.

Scheme 1.

Free Energy Network of Intermediates from Oxidative Addition Products and Catalyst Resting State through Decarboxylation to Palladium Enolatesa

aFree energy network from derived the (R) enantiomer of starting material 1. Relative free energies (in kcal/mol) obtained with M06/def2-TZVP–CPCM(THF), with energies at the DLPNO-CCSD(T)/cc-pVTZ–CPCM(THF) level of theory in brackets. Lowest energy conformers depicted. bFree energy of lowest energy conformer obtained with DLPNO-CCSD(T) corresponds to chair flip of the lowest energy conformer obtained with M06.