ArticleThe journal of physical chemistry. A2026
Electronic Descriptors Governing Binding Energies of Bidentate Aromatic Ligands with Metal Cations: Insights from DFT and Statistical Analysis.
Article in The journal of physical chemistry. A, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The binding energy (BE) of metal-ligand complexes is a fundamental parameter that governs the stability, reactivity, and selectivity in catalysis and separation processes. For bidentate coordination of aromatic ligands with metal cations, it is still unclear what fundamental electronic and structural properties govern the metal-ligand binding. Here, density functional theory (DFT) calculations combined with statistical analysis were used to uncover the key descriptors that control metal-ligand binding. Fourteen descriptors were selected to represent the physicochemical properties of metals/ligands. Electron affinity of metals (EA
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