PUB - Publikationen an der Universität Bielefeld

The use of molybdenum-based nanocapsules (Keplerates with the general formula {Pentagon}(12){Linker}(30)) characterized by I-h (532) point-group symmetry containing a large number of pores and acting as nanocontainers/nanosponges for water-based clusters is reviewed. Using the highly efficient PACHA algorithm (see text), the intramolecular H-bond patterns of encapsulated water clusters can be studied. It will be shown how, by changing the chemical composition of the internal cluster shell, it becomes possible to influence the structures of the encapsulated nanodrops of water. Charge modulation of the cluster anion between -42 and -72 induced by the step-by-step substitution of the linker/ligands can lead to step-by-step counter-cation suction (e.g., sodium or ammonium) inside the cavity. This allows us to explore and model the structure of encapsulated water assemblies in the presence of ionic solutes. Cluster cavity size-modulation is possible via the replacement of the di-octahedral linker by monomeric octahedral species. (C) 2003 Academie des sciences. Published by Editions scientifiques et medicales Elsevier SAS. All rights reserved.