Structures of [CoO(CO2)n] and [NiO(CO2)n] Clusters Studied by Infrared Spectroscopy

2015-02-05T00:00:00Z (GMT) by Benjamin J. Knurr J. Mathias Weber
We present infrared spectra of [CoO­(CO2)n] and [NiO­(CO2)n] clusters and interpret them in the framework of computational results employing density functional theory. We find that both [CoO­(CO2)n] and [NiO­(CO2)n] clusters are generally composed of the same core isomers. The dominant isomers consist of an η2 CO2 ligand and a CO3 moiety that can be bound to the metal atom with monodentate (η1) or bidentate (η2) connectivity. Minor structural isomers observed are composed of a C2O4 moiety with a lone oxygen atom or a CO3 unit.