LINEAR FREE-ENERGY RELATIONSHIPS AND PAIRWISE INTERACTIONS IN SUPRAMOLECULAR CHEMISTRY

Association free energies G(t) of supramolecular complexes can be described by simple additive increments. These are taken either directly from plots of experimental G(t) vs. the number of interactions occurring in the complexes, or - if many different ligand sites are participating - by using numbers for their electron donating or accepting properties, e.g. from Single hydrogen bond measurements in carbon tetrachloride, in analogy to substituent constants in LFER. Thus empirically secured increments for Coulomb-, hydrogen bond-, van der Waals-, and ionophore interactions can be used for understanding and designing complexes of biological and industrial importance.