Cation-p interactions are importantin many systems, including biological settings and in guest-host macrocycliccomplexes. The iconic and well-studied cation-p pairing, that of an alkalimetal cation centered over benzene, is not representative of many types ofcation-p interactions, however. For example, on a per p-bond basis, theinteraction of cations with an aromatic ring is not as strong as to olefins;two ethylene molecules bind about as strongly to Li+, Na+, orK+ as to benzene. Furthermore, gas-phasecalculations do not always reproduce biological environments well, which areoften much more asymmetric. We have investigatedsome non-aromatic and low-symmetry cation-p binding motifs with DFTcomputational methods, and will discuss the energetic components of theseinteractions.

Cation-π interactions in context: Computational investigation of non-aromatic and low-symmetry environments

241st National Meeting (2011)

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