Issue 2, 2019

The nature of interactions of benzene with CF3I and CF3CH2I

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

Supplementary files

Article information

Article type
Communication
Submitted
12 Huk 2018
Accepted
28 Huk 2018
First published
28 Huk 2018

Chem. Commun., 2019,55, 175-178

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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