IDEAS home Printed from https://ideas.repec.org/a/gam/jeners/v16y2022i1p257-d1015716.html
   My bibliography  Save this article

DFT Prediction of Radiolytic Stability of Conformationally Flexible Ligands

Author

Listed:
  • Anastasiia Smirnova

    (Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1 Bld. 3, 119991 Moscow, Russia)

  • Maksim Yablonskiy

    (Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1 Bld. 3, 119991 Moscow, Russia)

  • Vladimir Petrov

    (Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1 Bld. 3, 119991 Moscow, Russia)

  • Artem Mitrofanov

    (Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1 Bld. 3, 119991 Moscow, Russia)

Abstract

Radiolytic stability is one of the main requirements of the ligands for the reprocessing of spent nuclear fuel. The prediction of radiation stability based only on the 2D molecular structural formula allows us to accelerate and simplify the development of new ligands. Here, we used quantum chemistry to investigate the radiolytic behavior of water-soluble diglycolamides as one of the most popular ligands for spent nuclear fuel reprocessing. The accurate accounting of conformational mobility in the descriptors based on the Frontier Orbital Fukui theory allowed us to obtain a good correlation between theoretical and experimental data.

Suggested Citation

  • Anastasiia Smirnova & Maksim Yablonskiy & Vladimir Petrov & Artem Mitrofanov, 2022. "DFT Prediction of Radiolytic Stability of Conformationally Flexible Ligands," Energies, MDPI, vol. 16(1), pages 1-8, December.
    • Handle: RePEc:gam:jeners:v:16:y:2022:i:1:p:257-:d:1015716
    as

    Download full text from publisher

    File URL: https://www.mdpi.com/1996-1073/16/1/257/pdf
    Download Restriction: no
    File URL: https://www.mdpi.com/1996-1073/16/1/257/
    Download Restriction: no
    ---><---

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:gam:jeners:v:16:y:2022:i:1:p:257-:d:1015716. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: MDPI Indexing Manager (email available below). General contact details of provider: https://www.mdpi.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.