Structural Diversity of Copper鈥揅O2 Complexes: Infrared Spectra and Structures of [Cu(CO2)n]鈭?/sup> Clusters
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- 作者：Benjamin J. Knurr ; J. Mathias Weber
- 刊名：Journal of Physical Chemistry A
- 出版年：2014
- 出版时间：November 6, 2014
- 年：2014
- 卷：118
- 期：44
- 页码：10246-10251
- 全文大小：335K
- ISSN：1520-5215
文摘
We鈥?present infrared spectra of 鈥塠Cu(CO2)n]鈭?/sup> (n = 2鈥?) clusters in the wavenumber range 1600鈥?400 cm鈥?. 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]鈭?/sup> clusters, but the dominant core structure is a [Cu(CO2)2]鈭?/sup> core where the two CO2 ligands are bound to the Cu atom in a bidentate fashion. We compare the results of [Cu(CO2)n]鈭?/sup> clusters to those of other [M(CO2)n]鈭?/sup> clusters (M = Au, Ag, Co, Ni) to establish trends of how the metal鈥揅O2 interaction depends on the metal partner.