biostudies-literatureUnknown9(5)Munz DThe isolation of terminal oxo complexes of the late transition metals promises new avenues in oxidation catalysis like the selective and catalytic hydroxylation of unreactive CH bonds, the activation of water, or the upgrading of olefins. While terminal oxo ligands are ubiquitous for early transition metals, well-characterized examples with group 10 metals remain hitherto elusive. In search for palladium terminal oxo complexes, the relative stability/reactivity of such compounds are evaluated computationally (CASSCF/NEVPT2; DFT). The calculations investigate only well-known ligand systems with established synthetic procedures and relevance for coordination chemistry and homogeneous catalysis. They delineate and quantify, which electronic properties of ancillary ligands are crucial for tamiChemical science1155-1167https://www.ebi.ac.uk/biostudies/studies/S-EPMC5883948biostudies-literatureHow to tame a palladium terminal oxo.PMC5883948Munz DfalseHow to tame a palladium terminal oxo.The isolation of terminal oxo complexes of the late transition metals promises new avenues in oxidation catalysis like the selective and catalytic hydroxylation of unreactive CH bonds, the activation of water, or the upgrading of olefins. While terminal oxo ligands are ubiquitous for early transition metals, well-characterized examples with group 10 metals remain hitherto elusive. In search for palladium terminal oxo complexes, the relative stability/reactivity of such compounds are evaluated computationally (CASSCF/NEVPT2; DFT). The calculations investigate only well-known ligand systems with established synthetic procedures and relevance for coordination chemistry and homogeneous catalysis. They delineate and quantify, which electronic properties of ancillary ligands are crucial for tami2018-01-01T00:00:00Z2018 Feb2026-05-05T21:46:15.461Z2019-03-26T23:29:11ZS-EPMC58839482967516010.1039/c7sc05034h