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.
| Original language | English |
|---|---|
| Pages (from-to) | 1055-1062 |
| Number of pages | 8 |
| Journal | ACS Omega |
| Volume | 2 |
| Issue number | 3 |
| DOIs | |
| State | Published - Mar 31 2017 |
| Externally published | Yes |
Funding
The authors wish to acknowledge ByoungSeon Jeon for early contributions to the theoretical simulations presented in this work. This work was supported by the Director, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences of the U.S. Department of Energy at Lawrence Berkeley National Laboratory under Contract No. DE-AC02-05CH11231. Calculations were performed at the National Energy Research Scientific Computing Center (NERSC-LBNL) and the Molecular Foundry computing resources managed by the High Performance Computing Services Group, LBNL. Both facilities are supported by the Office of Science of the U.S. Department of Energy.