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Penchoff DA, Peterson CC, Camden JP, et al. Structural Analysis of the Complexation of Uranyl, Neptunyl, Plutonyl, and Americyl with Cyclic Imide Dioximes. ACS Omega. 2018;3(10):13984-13993doi: 10.1021/acsomega.8b02068.
Penchoff, D. A., Peterson, C. C., Camden, J. P., Bradshaw, J. A., Auxier, J. D., Schweitzer, G. K., Jenkins, D. M., Harrison, R. J., & Hall, H. L. (2018). Structural Analysis of the Complexation of Uranyl, Neptunyl, Plutonyl, and Americyl with Cyclic Imide Dioximes. ACS omega, 3(10), 13984-13993. https://doi.org/10.1021/acsomega.8b02068
Penchoff, Deborah A, et al. "Structural Analysis of the Complexation of Uranyl, Neptunyl, Plutonyl, and Americyl with Cyclic Imide Dioximes." ACS omega vol. 3,10 (2018): 13984-13993. doi: https://doi.org/10.1021/acsomega.8b02068
Penchoff DA, Peterson CC, Camden JP, Bradshaw JA, Auxier JD, Schweitzer GK, Jenkins DM, Harrison RJ, Hall HL. Structural Analysis of the Complexation of Uranyl, Neptunyl, Plutonyl, and Americyl with Cyclic Imide Dioximes. ACS Omega. 2018 Oct 24;3(10):13984-13993. doi: 10.1021/acsomega.8b02068. eCollection 2018 Oct 31. PMID: 31458094; PMCID: PMC6645112.
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ACS Omega. 2018 Oct 24;3(10):13984-13993. doi: 10.1021/acsomega.8b02068. eCollection 2018 Oct 31.

Structural Analysis of the Complexation of Uranyl, Neptunyl, Plutonyl, and Americyl with Cyclic Imide Dioximes.

ACS omega

Deborah A Penchoff, Charles C Peterson, Jon P Camden, James A Bradshaw, John D Auxier, George K Schweitzer, David M Jenkins, Robert J Harrison, Howard L Hall

Affiliations

  1. Institute for Nuclear Security, University of Tennessee, 1640 Cumberland Avenue, Knoxville, Tennessee 37996, United States.
  2. Joint Institute for Computational Sciences, Oak Ridge National Laboratory, 1 Bethel Valley Rd., Bldg. 5100, Oak Ridge, Tennessee 37831, United States.
  3. Research Information Technology Services, University of North Texas, 225 S. Avenue B, Denton, Texas 76201, United States.
  4. Department of Chemistry and Biochemistry, University of Notre Dame, 251 Nieuwland Science Hall, Notre Dame, Indiana 46556, United States.
  5. Y-12 National Security Complex, 602 Scarboro Rd, Oak Ridge, Tennessee 37830, United States.
  6. Department of Nuclear Engineering, University of Tennessee, 301 Middle Dr., Pasqua Nuclear Engineering Bldg., Knoxville, Tennessee 37996, United States.
  7. Radiochemistry Center of Excellence (RCOE), University of Tennessee, 1508 Middle Dr., Ferris Hall, Knoxville, Tennessee 37996, United States.
  8. Department of Chemistry, University of Tennessee, 1420 Circle Drive, Knoxville, Tennessee 37996, United States.
  9. Institute for Advanced Computational Science, Stony Brook University, 100 Nicolls Road, Stony Brook, New York 11790, United States.
  10. Brookhaven National Laboratory, Computational Science, Building 725, Upton, New York 11973, United States.

PMID: 31458094 PMCID: PMC6645112 DOI: 10.1021/acsomega.8b02068

Abstract

Knowledge-based design of extracting agents for selective binding of actinides is essential in stock-pile stewardship, environmental remediation, separations, and nuclear fuel disposal. Robust computational protocols are critical for in depth understanding of structural properties and to further advance the design of selective ligands. In particular, rapid radiochemical separations require predictive capabilities for binding in the gas phase. This study focuses on gas-phase binding preferences of cyclic imide dioximes to uranyl, neptunyl, plutonyl, and americyl. Structural properties, electron withdrawing effects, and their effects on binding preferences are studied with natural bond-order population analysis. The aromatic amidoximes are found to have a larger electron-donation effect than the aliphatic amidoximes. It is also found that plutonyl is more electron withdrawing than uranyl, neptunyl, and americyl when bound to the cyclic imide dioximes studied.

Conflict of interest statement

The authors declare no competing financial interest.

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