Structural Diversity of Copper–CO2 Complexes: Infrared Spectra and Structures of [Cu(CO2) n ]− Clusters

We  present infrared spectra of  [Cu(CO2) n ]− (n = 2–9) clusters in the wavenumber range 1600–2400 cm–1. The CO stretching modes in this region encode the structural nature of the cluster core and are interpreted with the aid of density functional theory. We find a variety of core species in [Cu(CO...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2014-11, Vol.118 (44), p.10246-10251
Main Authors: Knurr, Benjamin J, Weber, J. Mathias
Format: Article
Language:English
Subjects:
Carbon Dioxide - chemistry
Cobalt - chemistry
Copper - chemistry
Gold - chemistry
Molecular Structure
Nickel - chemistry
Quantum Theory
Silver - chemistry
Spectrophotometry, Infrared
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Summary:We  present infrared spectra of  [Cu(CO2) n ]− (n = 2–9) clusters in the wavenumber range 1600–2400 cm–1. The CO stretching modes in this region encode the structural nature of the cluster core and are interpreted with the aid of density functional theory. We find a variety of core species in [Cu(CO2) n ]− clusters, but the dominant core structure is a [Cu(CO2)2]− core where the two CO2 ligands are bound to the Cu atom in a bidentate fashion. We compare the results of [Cu(CO2) n ]− clusters to those of other [M(CO2) n ]− clusters (M = Au, Ag, Co, Ni) to establish trends of how the metal–CO2 interaction depends on the metal partner.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp508219y