Anions coordinating anions: analysis of the interaction between anionic Keplerate nanocapsules and their anionic ligands.
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.
Institute 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.
Dolores
D
Melgar
Institute 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 Centro de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal and Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, Avenida Rovisco Pais, 1049-001 Lisboa, Portugal.
Nuno A G
http://orcid.org/0000-0002-5754-7328
NA
Bandeira
Departament d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Av. dels Països Catalans, 26, 43007 Tarragona, Spain.
Josep
J
Bonet Avalos
Institute 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 de Química Física i Inorgànica, Universitat Rovira i Virgili, Av. Marcel.lí Domingo, s/n, 43007 Tarragona, Spain.
Carles
http://orcid.org/0000-0001-9581-2922
C
Bo