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The Structures of Vanadium Oxide Cluster-Ethene Complexes. A Combined IR Multiple Photon Dissociation Spectroscopy and DFT Calculation Study

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Meijer,  Gerard
Molecular Physics, Fritz Haber Institute, Max Planck Society;

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Fielicke, A., Mitric, R., Meijer, G., Bonacic-Koutecky, V., & Helden, G. v. (2003). The Structures of Vanadium Oxide Cluster-Ethene Complexes. A Combined IR Multiple Photon Dissociation Spectroscopy and DFT Calculation Study. Journal of the American Chemical Society, 125(51), 15716-15717. doi:10.1021/ja036264d.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0011-0EA3-5
Abstract
Infrared spectra of complexes of small vanadium oxide clusters with ethene are determined using infrared multiple photon dissociation (IR-MPD) spectroscopy in the range of 550-1850 cm-1. The structures of the complexes have been identified by comparison of the experimental spectra with the harmonic vibrational frequencies and corresponding IR intensities of possible isomers calculated with DFT methods. We find that the ethene molecule binds directly to a vanadium atom in the cluster, although this it is not in all cases the most stable arrangement.