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

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 is relationship to bond lengths and complex stability.

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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, Accepted Manuscript
  • Open access: Creative Commons BY-NC license
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    Elucidation of the inverse trans influence in uranyl, its imido and carbene analogues via quantum chemical simulation

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

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