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Start Over Author "Kerridge, Andy" Topic density functional theory
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1. Elucidation of the inverse trans influence in uranyl and its imido and carbene analogues via quantum chemical simulation.

Author

Fryer-Kanssen, Izaak and Kerridge, Andy

Subjects
*URANYL compounds, *IMIDES, *CARBENE analogues, *QUANTUM chemistry, *DENSITY functional theory
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. [ABSTRACT FROM AUTHOR]

Published
2018
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