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Coordination Characteristics of Uranyl BBP Complexes: Insights from an Electronic Structure Analysis
[Image: see text] 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 inv...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6640979/ https://www.ncbi.nlm.nih.gov/pubmed/31457488 http://dx.doi.org/10.1021/acsomega.6b00459 |
| _version_ | 1783436675343450112 |
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| author | Pemmaraju, Chaitanya Das Copping, Roy Smiles, Danil E. Shuh, David K. Grønbech-Jensen, Niels Prendergast, David Canning, Andrew |
| author_facet | Pemmaraju, Chaitanya Das Copping, Roy Smiles, Danil E. Shuh, David K. Grønbech-Jensen, Niels Prendergast, David Canning, Andrew |
| author_sort | Pemmaraju, Chaitanya Das |
| collection | PubMed |
| description | [Image: see text] 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. |
| format | Online Article Text |
| id | pubmed-6640979 |
| institution | National Center for Biotechnology Information |
| language | English |
| publishDate | 2017 |
| publisher | American Chemical Society |
| record_format | MEDLINE/PubMed |
| spelling | pubmed-66409792019-08-27 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 ACS Omega [Image: see text] 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. American Chemical Society 2017-03-21 /pmc/articles/PMC6640979/ /pubmed/31457488 http://dx.doi.org/10.1021/acsomega.6b00459 Text en Copyright © 2017 American Chemical Society This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html) , which permits copying and redistribution of the article or any adaptations for non-commercial purposes. |
| spellingShingle | 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 |
| title | Coordination Characteristics
of Uranyl BBP Complexes:
Insights from an Electronic Structure Analysis |
| title_full | Coordination Characteristics
of Uranyl BBP Complexes:
Insights from an Electronic Structure Analysis |
| title_fullStr | Coordination Characteristics
of Uranyl BBP Complexes:
Insights from an Electronic Structure Analysis |
| title_full_unstemmed | Coordination Characteristics
of Uranyl BBP Complexes:
Insights from an Electronic Structure Analysis |
| title_short | Coordination Characteristics
of Uranyl BBP Complexes:
Insights from an Electronic Structure Analysis |
| title_sort | coordination characteristics
of uranyl bbp complexes:
insights from an electronic structure analysis |
| url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6640979/ https://www.ncbi.nlm.nih.gov/pubmed/31457488 http://dx.doi.org/10.1021/acsomega.6b00459 |
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