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

Abstract

An accurate rationalization of the interplay between H-bonding and both anion–π and lone-pair–π 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.