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Updated: Jan 20, 2026
Metal-Ligand Coordination Complex
Published on: April 30, 2023
Coordination Characteristics of Uranyl BBP Complexes: Insights from an Electronic Structure Analysis
Chaitanya Das Pemmaraju1, Roy Copping1, Danil E Smiles1
1Chemical and Materials Sciences Divisions, Chemical Sciences Division, The Glenn T. Seaborg Center, The Molecular Foundry, Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
Abstract:
Organic ligand complexes of lanthanide/actinide ions have been studied extensively for applications in nuclear fuel storage and recycling. Several complexes of 2,6-bis(2-benzimidazyl)pyridine (H2BBP) featuring the uranyl moiety have been reported recently, and the present study investigates the coordination characteristics of these complexes using density functional theory-based electronic structure analysis. In particular, with the aid of several computational models, the nonplanar equatorial coordination about uranyl, observed in some of the compounds, is studied and its origin traced to steric effects.
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