Coordination Characteristics of Uranyl BBP Complexes: Insights from an Electronic Structure Analysis

Pemmaraju, Chaitanya Das; Copping, Roy; Smiles, Danil E.; Shuh, David K.; Grønbech-Jensen, Niels; Prendergast, David; Canning, Andrew

doi:10.1021/acsomega.6b00459

Title: Coordination Characteristics of Uranyl BBP Complexes: Insights from an Electronic Structure Analysis

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.

Authors:

; Copping, Roy; Smiles, Danil E.; Shuh, David K.; Grønbech-Jensen, Niels ^[1]; Prendergast, David; Canning, Andrew

Department of Applied Science, University of California, Davis, California 95616, United States

Publication Date:: Tue Mar 21 00:00:00 EDT 2017

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1347807

Alternate Identifier(s):: OSTI ID: 1352063; OSTI ID: 1435081

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Published Article

Journal Name:: ACS Omega

Additional Journal Information:: Journal Name: ACS Omega Journal Volume: 2 Journal Issue: 3; Journal ID: ISSN 2470-1343

Publisher:: American Chemical Society

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.

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                    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.  https://doi.org/10.1021/acsomega.6b00459

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                    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.  https://doi.org/10.1021/acsomega.6b00459.

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@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 = {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}

}

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Title: Coordination Characteristics of Uranyl BBP Complexes: Insights from an Electronic Structure Analysis

Abstract

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