<i>Ab Initio</i> Speciation of Tc-Gluconate Complexes in Aqueous Systems.

ABSTRACT: Tc-gluconate complexes in aqueous systems were recently reported and characterized by Tc L₃-edge X-ray absorption near-edge structure (XANES) measurements [Dardenne, K.; Inorg. Chem. 2021, 60, 12285-12298]. The puzzling result was reported that the Tc L₃-edge XANES of the sample containing Tc(IV)-gluconate species differs substantially from that of the Tc(IV)O₂(am,hyd) hydrous oxide reference sample, whereas the Tc K-edge XANES spectra did not differ significantly. We studied this observation theoretically and tracked the unknown Tc(IV)-gluconate species in a three-step procedure: (1) developing chemical models, (2) optimizing the equilibrium structures of the models, and (3) simulating the corresponding Tc L₃-edge XANES spectra. We identi

SUBMITTER: Polly R 

PROVIDER: S-EPMC11938344 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature