Oxidative Stability and Redox Coupling in 3,4,3-LI(1,2-HOPO) f‑Element Complexes

Electrochemical data for the chelator 3,4,3-LI(1,2-HOPO) and its complexes with La(III), Th(IV), Zr(IV), and Ce(IV/III) in acidic aqueous media. The dataset includes results from cyclic voltammetry and density functional theory calculations, published by Jeffrey R. McLachlan and last updated in May 2026.

Use Cases

• Predicting ligand oxidative stability in f‑element complexes based on electrochemical data.
• Disentangling ligand-centered versus metal-centered redox processes using the Ce(IV/III) system.
• Modeling the influence of metal coordination and speciation on ligand oxidation potentials.
• Investigating proton-coupled electron transfer mechanisms in hydroxypyridinone chelators.

Strengths

• First systematic electrochemical investigation of the 3,4,3-LI(1,2-HOPO) ligand and its complexes.
• Quantifies oxidation potential shifts of 0.2 to 0.5 V depending on metal identity.
• Resolves the mechanistic ambiguity of spontaneous oxidation for Ce(III) and Bk(III) complexes.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Data scope is limited to specific metal ions (La, Th, Zr, Ce) under acidic conditions.

Provenance

Source

figshare

Collection Method

Experimental electrochemical investigation via cyclic voltammetry and density functional theory calculations.

Freshness

Last updated 2026-05-11 04:44:13; freshness should be verified.