Theoretical Study of the Interaction of Molecular Oxygen with Copper Clusters

A new method based on frontier orbital theory has been used to investigate the binding site of molecular oxygen to neutral and anion copper clusters. It has been shown that one can make useful predictions of the binding sites based on the knowledge of the donor local reactivity of the cluster using...

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Published inThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 109; no. 34; pp. 7815 - 7821
Main Authors Florez, Elizabeth, Tiznado, William, Mondragón, Fanor, Fuentealba, Patricio
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 01.09.2005
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ISSN1089-5639
1520-5215
1520-5215
DOI10.1021/jp052245+

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Summary:A new method based on frontier orbital theory has been used to investigate the binding site of molecular oxygen to neutral and anion copper clusters. It has been shown that one can make useful predictions of the binding sites based on the knowledge of the donor local reactivity of the cluster using the condensed Fukui function, . In this way, it was found that Cu3, Cu5, and Cu5 - have the highest reactivity toward molecular oxygen.
Bibliography:istex:D16F8F1FBF269E3BBFE4DB134825771C8046508E
ark:/67375/TPS-3702KDJ3-M
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ISSN:1089-5639
1520-5215
1520-5215
DOI:10.1021/jp052245+