A method for analysis of multicomponent systems of interacting aromatic molecules in solution.

A method has been developed for analyzing multicomponent mixtures containing N different types of noncovalently interacting aromatic molecules using spectroscopic data [nuclear magnetic resonance (NMR), UV-vis, fluorescence, circular dichroism]. The method is based on an algorithmical approach to modeling of the N-component dynamic equilibrium (N-STOCH algorithm), dealing with numbers in N-based numerical systems as analogs of molecular complexes being formed in solution. A basic property of the algorithm is the ability to incorporate any known specificity of molecular interactions without constructing complex mathematical formulas. The utility of the N-STOCH algorithm was demonstrated by using as an example the NMR investigation of the dissociation of a heteroassociation complex of two anticancer drugs on addition of caffeine.