Pemmaraju Chaitanya Das, Copping Roy, Smiles Danil E, Shuh David K, Grønbech-Jensen Niels, Prendergast David, Canning Andrew
Chemical 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.
Department of Applied Science, University of California, Davis, California 95616, United States.
ACS Omega. 2017 Mar 21;2(3):1055-1062. doi: 10.1021/acsomega.6b00459. eCollection 2017 Mar 31.
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.
镧系/锕系离子的有机配体配合物已被广泛研究用于核燃料储存和再循环。最近报道了几种含有铀酰部分的2,6-双（2-苯并咪唑基）吡啶（H2BBP）配合物，本研究使用基于密度泛函理论的电子结构分析来研究这些配合物的配位特性。特别是，借助几种计算模型，研究了在某些化合物中观察到的铀酰周围的非平面赤道配位，并将其起源追溯到空间效应。
