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

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

doi:10.1021/acsomega.8b02068

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

Authors:

^[1]; Peterson, Charles C. ^[2];

^[3]; Bradshaw, James A. ^[4]; Auxier, II, John D. ^[5]; Schweitzer, George K. ^[6];

^[6]; Harrison, Robert J. ^[7]; Hall, Howard L. ^[8]

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

Publication Date:: Wed Oct 24 00:00:00 EDT 2018

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Univ. of Tennessee, Knoxville, TN (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Org.:: USDOE Office of Science (SC); USDOE National Nuclear Security Administration (NNSA), Office of Defense Nuclear Security

OSTI Identifier:: 1478699

Alternate Identifier(s):: OSTI ID: 1480269; OSTI ID: 1485204

Report Number(s):: BNL-209498-2018-JAAM
Journal ID: ISSN 2470-1343

Grant/Contract Number:: NA0001983; SC0012704

Resource Type:: Published Article

Journal Name:: ACS Omega

Additional Journal Information:: Journal Name: ACS Omega Journal Volume: 3 Journal Issue: 10; Journal ID: ISSN 2470-1343

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY; Coordination chemistry (Organomet.); Electronic structure; Entropy; Free energy; Materials science; Molecular structure; Organic compounds and Functional groups; Vibrational frequency

Citation Formats


                    Penchoff, Deborah A., Peterson, Charles C., Camden, Jon P., Bradshaw, James A., Auxier, II, John D., Schweitzer, George K., Jenkins, David M., Harrison, Robert J., and Hall, Howard L. Structural Analysis of the Complexation of Uranyl, Neptunyl, Plutonyl, and Americyl with Cyclic Imide Dioximes.  United States: N. p., 2018. 
Web.  doi:10.1021/acsomega.8b02068.

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                    Penchoff, Deborah A., Peterson, Charles C., Camden, Jon P., Bradshaw, James A., Auxier, II, John D., Schweitzer, George K., Jenkins, David M., Harrison, Robert J., & Hall, Howard L. Structural Analysis of the Complexation of Uranyl, Neptunyl, Plutonyl, and Americyl with Cyclic Imide Dioximes.  United States.  https://doi.org/10.1021/acsomega.8b02068

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                    Penchoff, Deborah A., Peterson, Charles C., Camden, Jon P., Bradshaw, James A., Auxier, II, John D., Schweitzer, George K., Jenkins, David M., Harrison, Robert J., and Hall, Howard L. Wed .  
"Structural Analysis of the Complexation of Uranyl, Neptunyl, Plutonyl, and Americyl with Cyclic Imide Dioximes".  United States.  https://doi.org/10.1021/acsomega.8b02068.

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@article{osti_1478699,

  title        = {Structural Analysis of the Complexation of Uranyl, Neptunyl, Plutonyl, and Americyl with Cyclic Imide Dioximes},

  author       = {Penchoff, Deborah A. and Peterson, Charles C. and Camden, Jon P. and Bradshaw, James A. and Auxier, II, John D. and Schweitzer, George K. and Jenkins, David M. and Harrison, Robert J. and Hall, Howard L.},

  abstractNote = {},

  doi          = {10.1021/acsomega.8b02068},

  journal      = {ACS Omega},

  number       = 10,

  volume       = 3,

  place        = {United States},

  year         = {Wed Oct 24 00:00:00 EDT 2018},

  month        = {Wed Oct 24 00:00:00 EDT 2018}

}

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Figures / Tables:

Figure 1: (a) AnO₂(HA)(NO₃)(CH₃OH), (b) AnO₂(HB)(NO₃)(CH₃OH), (c) AnO₂(HC)(NO₃)(CH₃OH), (d) AnO₂(HA)₂, (e) AnO₂(HB)₂, (f) AnO₂(HC)₂. [Green = U, Np, Pu, and Am; red = oxygen; blue = nitrogen; grey = carbon; white = hydrogen.]

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