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Phys Chem Chem Phys. 2008 May 21;10(19):2836-43. doi: 10.1039/b717053j. Epub 2008 Feb 8.

Experimental and theoretical determination of the accurate interaction energies in benzene-halomethane: the unique nature of the activated CH/pi interaction of haloalkanes.

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Department of Chemistry, Graduate School of Science, Tohoku University, Sendai, Japan.


The CH/pi interaction energies between benzene and halomethanes (CH(2)Cl(2) and CHCl(3)) were accurately determined. Two-color ionization spectroscopy was applied to the benzene-CH(2)Cl(2) and -CHCl(3) clusters, and the binding energies in the neutral ground state, i.e. the CH/pi 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-CH(2)Cl(2) and -CHCl(3) respectively, and the remarkable enhancement of the CH/pi 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/pi interaction by the chlorine-substitution.

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