The nature of interactions of benzene with CF3I and CF3CH2I
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.
CCDC 1873287: Experimental Crystal Structure Determination
Related Article: Maciej Bujak, Hans-Georg Stammler, Sebastian Blomeyer, Norbert W. Mitzel|2019|Chem.Commun.|55|175|doi:10.1039/C8CC08980A
CCDC 1873286: Experimental Crystal Structure Determination
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