Anions coordinating anions: analysis of the interaction between anionic Keplerate nanocapsules and their anionic
Dolores Melgar1, Nuno A G Bandeira2, Josep Bonet Avalos3
1Institute of Chemical Research of Catalonia (ICIQ), The Barcelona Institute of Science and Technology, Av. dels Països Catalans, 16, 43007 Tarragona, Spain. cbo@iciq.cat and Departament d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Av. dels Països Catalans, 26, 43007 Tarragona, Spain.
Abstract:
Keplerates are a family of anionic metal oxide spherical capsules containing up to 132 metal atoms and some hundreds of oxygen atoms. These capsules holding a high negative charge of -12 coordinate both mono-anionic and di-anionic ligands thus increasing their charge up to -42, even up to -72, which is compensated by the corresponding counter-cations in the X-ray structures. We present an analysis of the relative importance of several energy terms of the coordinate bond between the capsule and ligands like carbonate, sulphate, sulphite, phosphinate, selenate, and a variety of carboxylates, of which the overriding component is contributed by solvation/de-solvation effects.
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