TY - JOUR
T1 - Coordination Characteristics of Uranyl BBP Complexes
T2 - Insights from an Electronic Structure Analysis
AU - Pemmaraju, Chaitanya Das
AU - Copping, Roy
AU - Smiles, Danil E.
AU - Shuh, David K.
AU - Grønbech-Jensen, Niels
AU - Prendergast, David
AU - Canning, Andrew
N1 - Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/3/31
Y1 - 2017/3/31
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85028918807&partnerID=8YFLogxK
U2 - 10.1021/acsomega.6b00459
DO - 10.1021/acsomega.6b00459
M3 - Article
AN - SCOPUS:85028918807
SN - 2470-1343
VL - 2
SP - 1055
EP - 1062
JO - ACS Omega
JF - ACS Omega
IS - 3
ER -