Issue 70, 2018
From the journal:

Chemical Communications

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

Izaak Fryer-Kanssena  and  Andy Kerridge ORCID logo *a  

* Corresponding authors

a Department of Chemistry, Lancaster University, Bailrigg, Lancaster, UK
E-mail: a.kerridge@lancaster.ac.uk

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

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Article information

DOI
https://doi.org/10.1039/C8CC06088F
Article type
Communication
Submitted
26 Jul 2018
Accepted
07 Aug 2018
First published
07 Aug 2018
This article is Open Access
Creative Commons BY-NC license

Chem. Commun., 2018,54, 9761-9764

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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

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