Theoretical Studies of the Supramolecular Synthon Benzene � � � Hexafluorobenzene

The benzene · · · hexafluorobenzene stacking interaction was evaluated at several levels of theory. At the MP2/6–31G** level, it is estimated that the interaction is stabilizing by approximately 3.7 kcal mol−1. Lower levels of theory perform poorly on this system. This is a fairly strong non-covalent interaction, suggesting this motif may be a valuable supramolecular synthon.