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Issue 2, 2019
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The nature of interactions of benzene with CF3I and CF3CH2I

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Abstract

In situ grown crystals of CF3I and CF3CH2I are dominated by I⋯I and F⋯F interactions. Their co-crystals with benzene, (CF3I)2·C6H6 and CF3CH2I·C6H6, contain two completely different sets of intermolecular interactions. (CF3I)2·C6H6 shows a unique halogen-bond type: above-the-bond C–I⋯πC6H6 interactions. CF3CH2I·C6H6 shows above-the-centre C–H⋯πC6H6 interactions. These interactions are electrostatically dominated type II halogen bonds between single halogenoalkane molecules and weaker dispersion dominated interactions between the co-crystal components. The observed preferences for benzene for the two binding partners match with calculated molecular electrostatic potentials.

Graphical abstract: The nature of interactions of benzene with CF3I and CF3CH2I

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Publication details

The article was received on 12 Nov 2018, accepted on 28 Nov 2018 and first published on 28 Nov 2018


Article type: Communication
DOI: 10.1039/C8CC08980A
Chem. Commun., 2019,55, 175-178

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    The nature of interactions of benzene with CF3I and CF3CH2I

    M. Bujak, H. Stammler, S. Blomeyer and N. W. Mitzel, Chem. Commun., 2019, 55, 175
    DOI: 10.1039/C8CC08980A

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