The nature of interactions of benzene with CF3I and CF3CH2I
Maciej Bujak1, Hans-Georg Stammler, Sebastian Blomeyer
1Faculty of Chemistry, University of Opole, Oleska 48, 45-052 Opole, Poland. mbujak@uni.opole.pl.
Abstract:
In situ grown crystals of CF3I and CF3CH2I are dominated by II and FF 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-IπC6H6 interactions. CF3CH2I·C6H6 shows above-the-centre C-HπC6H6 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.
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