The mutual influence of non-covalent interactions in pi-electron deficient cavities: the case of anion recognition by tetraoxacalix[2]arene[2]triazine

An accurate rationalization of the interplay between H-bonding and both anion-pi and lone-pair-pi interactions present in specific host-guest complexes, has been performed by using first principle computations. Results show that their combination leads to a cooperativity effect.