Oxygen radical character in group 11 oxygen fluorides

Lin Li, Tony Stüker, Stefanie Kieninger, Dirk Andrae, Tobias Schlöder, Yu Gong, Lester Andrews, Helmut Beckers and Sebastian Riedel ()
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Lin Li: Freie Universität Berlin
Tony Stüker: Freie Universität Berlin
Stefanie Kieninger: Freie Unversität Berlin
Dirk Andrae: Freie Unversität Berlin
Tobias Schlöder: Universität Gießen
Yu Gong: University of Virginia
Lester Andrews: University of Virginia
Helmut Beckers: Freie Universität Berlin
Sebastian Riedel: Freie Universität Berlin

Nature Communications, 2018, vol. 9, issue 1, 1-6

Abstract: Abstract Transition metal complexes bearing terminal oxido ligands are quite common, yet group 11 terminal oxo complexes remain elusive. Here we show that excited coinage metal atoms M (M = Au, Ag, Cu) react with OF2 to form hypofluorites FOMF and group 11 oxygen metal fluorides OMF2, OAuF and OAgF. These compounds have been characterized by IR matrix-isolation spectroscopy in conjunction with state-of-the-art quantum-chemical calculations. The oxygen fluorides are formed by photolysis of the initially prepared hypofluorites. The linear molecules OAgF and OAuF have a 3Σ − ground state with a biradical character. Two unpaired electrons are located mainly at the oxygen ligand in antibonding O−M π* orbitals. For the 2B2 ground state of the OMIIIF2 compounds only an O−M single bond arises and a significant spin-density contribution was found at the oxygen atom as well.

Date: 2018
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DOI: 10.1038/s41467-018-03630-0

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