Structures of [CoO(CO2)n]- and [NiO(CO2)n]- clusters studied by infrared spectroscopy

Benjamin J Knurr; J Mathias Weber

doi:10.1021/jp5108608

Structures of [CoO(CO2)n]- and [NiO(CO2)n]- clusters studied by infrared spectroscopy

J Phys Chem A. 2015 Feb 5;119(5):843-50. doi: 10.1021/jp5108608. Epub 2015 Jan 26.

Authors

Benjamin J Knurr¹, J Mathias Weber

Affiliation

¹ JILA and Department of Chemistry and Biochemistry, University of Colorado , Boulder, Colorado 80309, United States.

PMID: 25590796
DOI: 10.1021/jp5108608

Abstract

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 η(2) CO2 ligand and a CO3 moiety that can be bound to the metal atom with monodentate (η(1)) or bidentate (η(2)) connectivity. Minor structural isomers observed are composed of a C2O4 moiety with a lone oxygen atom or a CO3 unit.