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

摘要

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.