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

Research output: Contribution to journalJournal article

Published
<mark>Journal publication date</mark>11/09/2018
<mark>Journal</mark>Chemical Communications
Issue number70
Volume54
Number of pages4
Pages (from-to)9761-9764
StatePublished
Early online date7/08/18
Original languageEnglish

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.