INVESTIGATION OF SUPRAMOLECULAR SYSTEMS BY A COMBINATION OF THE ELECTRONEGATIVITY EQUALIZATION METHOD AND A MONTE-CARLO SIMULATION TECHNIQUE

The electronegativity equalization method and the charge sensitivity a nalysis, both in the atom-in-molecule resolution, are adapted to compl ex supramolecular systems. The combination of these methods with the M onte Carlo simulation technique results in a tool that allows one to d etermine simultaneously the equilibrium (intermolecular) structure as well as the charge distribution of such systems. Furthermore, informat ion about the reactivity of molecules in interaction with a complex en vironment, e.g. a solvent, can be obtained. The possibilities of the m ethod are illustrated with examples of water and cation-water clusters as well as the interaction of water with different kinds of zeolite f ramework moieties.