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

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.