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Title: Coordination characteristics of uranyl BBP complexes: Insights from an electronic structure analysis

Abstract

Here, 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.

Authors:
ORCiD logo [1];  [1];  [1];  [1];  [2];  [1];  [1]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Univ. of California, Davis, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1347807
Alternate Identifier(s):
OSTI ID: 1352063; OSTI ID: 1435081
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Published Article
Journal Name:
ACS Omega
Additional Journal Information:
Journal Volume: 2; Journal Issue: 3; Journal ID: ISSN 2470-1343
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; coordination chemistry (organomet.); molecular structure

Citation Formats

Pemmaraju, Chaitanya Das, Copping, Roy, Smiles, Danil E., Shuh, David K., Grønbech-Jensen, Niels, Prendergast, David, and Canning, Andrew. Coordination characteristics of uranyl BBP complexes: Insights from an electronic structure analysis. United States: N. p., 2017. Web. doi:10.1021/acsomega.6b00459.
Pemmaraju, Chaitanya Das, Copping, Roy, Smiles, Danil E., Shuh, David K., Grønbech-Jensen, Niels, Prendergast, David, & Canning, Andrew. Coordination characteristics of uranyl BBP complexes: Insights from an electronic structure analysis. United States. doi:10.1021/acsomega.6b00459.
Pemmaraju, Chaitanya Das, Copping, Roy, Smiles, Danil E., Shuh, David K., Grønbech-Jensen, Niels, Prendergast, David, and Canning, Andrew. Tue . "Coordination characteristics of uranyl BBP complexes: Insights from an electronic structure analysis". United States. doi:10.1021/acsomega.6b00459.
@article{osti_1347807,
title = {Coordination characteristics of uranyl BBP complexes: Insights from an electronic structure analysis},
author = {Pemmaraju, Chaitanya Das and Copping, Roy and Smiles, Danil E. and Shuh, David K. and Grønbech-Jensen, Niels and Prendergast, David and Canning, Andrew},
abstractNote = {Here, 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.},
doi = {10.1021/acsomega.6b00459},
journal = {ACS Omega},
number = 3,
volume = 2,
place = {United States},
year = {Tue Mar 21 00:00:00 EDT 2017},
month = {Tue Mar 21 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1021/acsomega.6b00459

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