The study of nickel catalysts is desirable due to the low cost and toxicity of nickel relative to palladium. Determining how the steric and electronic properties of ancillary ligands promote or hinder catalytic performance for earth abundant metals requires further investigation. Our lab has previously reported the synthesis of a diverse library of ten bidentate bis(phosphino)pyrrole ligands. Herein, we report the synthesis of<b> L</b>Ni(o-tolyl)Cl pre-catalysts for utilization in structure activity relationship (SAR) studies in nickel-catalyzed cross-coupling reactions (<b>L</b> = bis(phosphino)pyrrole ligand). To accompany our synthetic work, we have utilized Density Functional Theory (DFT) to quantitatively compare the relative electronic and steric properties of each ligand in our ligand library. Finally, we have successfully synthesized and characterized a tridentate silyl phosphino(pyrrole) pincer ligand and its palladium and platinum chloride complexes to further elucidate the properties of pyrrolyl phosphine ligands relative to their phenylene analogs.

Combined synthetic and computational study of bis(phosphino)pyrrole ligands and their transition metal complexes

ACS Spring 2022

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