S K-edge XAS of Cu^II, Cu^I, and Zn^II oxidized Dithiolene complexes: Covalent contributions to structure and the Jahn-Teller effect.

ABSTRACT: Reduced dithiolene ligands are bound to high valent Mo centers in the active site of the oxotransferase family of enzymes. Related model complexes have been studied with great insight by Prof. Holm and his colleagues. This study focuses on the other limit of dithiolene chemistry: an investigation of the 2-electron oxidized dithiolene bound to low-valent late transition metal (TM) ions (Zn^II, Cu^I, and Cu^II). The bonding descriptions of the oxidized dithiolene [N,N-dimethyl piperazine 2,3-dithione (Me₂Dt⁰)] complexes are probed using S K-edge X-ray absorption spectroscopy (XAS) and the results are correlated to density functional theory (DFT) calculations. These experimentally supported calculations are then extended to explain the diffe

SUBMITTER: Ha Y 

PROVIDER: S-EPMC9680909 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature