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Issue 19, 2008
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Experimental and theoretical determination of the accurate interaction energies in benzenehalomethane: the unique nature of the activated CH/π interaction of haloalkanes

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Abstract

The CH/π interaction energies between benzene and halomethanes (CH2Cl2 and CHCl3) were accurately determined. Two-color ionization spectroscopy was applied to the benzene–CH2Cl2 and –CHCl3clusters, and the binding energies in the neutral ground state, i.e. the CH/π interaction energies in these model cluster systems, were precisely evaluated on the basis of the dissociation threshold measurements of the clusters in the cationic state and the ionization potential value of the bare molecule. The experimentally determined interaction energies were 3.8 ± 0.2 and 5.2 ± 0.2 kcal mol−1 for benzene–CH2Cl2 and –CHCl3 respectively, and the remarkable enhancement of the CH/π interaction energy with chlorine-substitution was quantitatively confirmed. The experimental interaction energies were well reproduced by the high-level ab initio calculations. The theoretical calculations clarified the unique nature of the activation of the CH/π interaction by the chlorine-substitution.

Graphical abstract: Experimental and theoretical determination of the accurate interaction energies in benzene–halomethane: the unique nature of the activated CH/π interaction of haloalkanes

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Publication details

The article was received on 05 Nov 2007, accepted on 07 Jan 2008 and first published on 08 Feb 2008


Article type: Paper
DOI: 10.1039/B717053J
Citation: Phys. Chem. Chem. Phys., 2008,10, 2836-2843

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    Experimental and theoretical determination of the accurate interaction energies in benzenehalomethane: the unique nature of the activated CH/π interaction of haloalkanes

    A. Fujii, K. Shibasaki, T. Kazama, R. Itaya, N. Mikami and S. Tsuzuki, Phys. Chem. Chem. Phys., 2008, 10, 2836
    DOI: 10.1039/B717053J

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