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

被引：18

作者：

Knurr, Benjamin J.

Weber, J. Mathias ^{[1
]}

机构：

[1] Univ Colorado, JILA, Boulder, CO 80309 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2015年 / 119卷 / 05期

基金：

美国国家科学基金会;

关键词：

METAL-OXIDE CLUSTERS; CARBON-DIOXIDE; GAS-PHASE; ANIONIC COMPLEXES; BOND-ENERGIES; CHARGE-STATE; REACTIVITY; COBALT; STOICHIOMETRY; ACTIVATION;

D O I：

10.1021/jp5108608

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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

引用

页码：843 / 850

页数：8

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