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

Fryer-Kanssen, Izaak and Kerridge, Andrew (2018) Elucidation of the inverse trans influence in uranyl, its imido and carbene analogues via quantum chemical simulation. Chemical Communications, 54 (70). pp. 9761-9764. ISSN 1359-7345

Full text not available from this repository.

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.

Item Type:
Journal Article
Journal or Publication Title:
Chemical Communications
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/2500/2504
Subjects:
ID Code:
126797
Deposited By:
Deposited On:
08 Aug 2018 14:32
Refereed?:
Yes
Published?:
Published
Last Modified:
23 Sep 2020 04:30