The Adsorption of Cyclopropane and Cyclohexane on Cu(111): An Experimental and Theoretical Investigation on the Nature of the CH−Metal Interaction

On contact with transition metals, saturated hydrocarbons reveal pronounced red shifts in the C−H stretching region in their IR spectra (shaded region in picture), which are discussed in connection with C−H activation. Detailed ab initio calculations for cyclopropane and cyclohexane on a Cu surface...

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Published inAngewandte Chemie (International ed.) Vol. 41; no. 10; pp. 1735 - 1737
Main Authors Fosser, Kari A., Nuzzo, Ralph G., Bagus, Paul S., Wöll, Christof
Format Journal Article
LanguageEnglish
Published Weinheim WILEY-VCH Verlag GmbH 17.05.2002
WILEY‐VCH Verlag GmbH
Subjects
ab initio calculations
adsorption
alkanes
IR spectroscopy
surface chemistry
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Summary:On contact with transition metals, saturated hydrocarbons reveal pronounced red shifts in the C−H stretching region in their IR spectra (shaded region in picture), which are discussed in connection with C−H activation. Detailed ab initio calculations for cyclopropane and cyclohexane on a Cu surface suggest that this anomaly is caused by an unexpected chemical interaction.
Bibliography:ArticleID:ANIE1735
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This work was supported by the National Science Foundation (Grant CHE 9626871) and the Department of Energy through the University of Illinois at Urbana‐Champaign Frederick Seitz Materials Research Laboratory (Grant DEFG02‐91ER45439). The workstation used for the computations is operated in Bochum under a grant from the Deutsche Forschungsgemeinschaft (SFB 558).
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ISSN:1433-7851
1521-3773
DOI:10.1002/1521-3773(20020517)41:10<1735::AID-ANIE1735>3.0.CO;2-G