Jump to main content
Jump to site search

Issue 70, 2018
Previous Article Next Article

Elucidation of the inverse trans influence in uranyl and its imido and carbene analogues via quantum chemical simulation

Author affiliations

Abstract

The inverse trans influence (ITI) is investigated in uranyl, UO22+, and its isoelectronic imido (U(NH)22+) and carbene (U(CH2)22+) analogues at the density functional and complete active space self consistent field levels of theory. The quantum theory of atoms in molecules is employed to quantify, for the first time, the effect of the ITI on covalent bond character and its relationship to bond lengths and complex stability.

Graphical abstract: Elucidation of the inverse trans influence in uranyl and its imido and carbene analogues via quantum chemical simulation

Back to tab navigation

Supplementary files

Publication details

The article was received on 26 Jul 2018, accepted on 07 Aug 2018 and first published on 07 Aug 2018


Article type: Communication
DOI: 10.1039/C8CC06088F
Citation: Chem. Commun., 2018,54, 9761-9764
  • Open access: Creative Commons BY-NC license
  •   Request permissions

    Elucidation of the inverse trans influence in uranyl and its imido and carbene analogues via quantum chemical simulation

    I. Fryer-Kanssen and A. Kerridge, Chem. Commun., 2018, 54, 9761
    DOI: 10.1039/C8CC06088F

    This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements