Keplerates: from Electronic Structure to Dynamic Properties
This Thesis is aimed at the study of a family of icosahedral symmetry polyoxometalates: the so-called Keplerates. Polyoxometalates are inorganic anionic clustters composed of MOn units, where M represents a transition metal atom usually at its highest state of oxidation Mo(VI), W(VI), V(V)...). On o...
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| Tipo de recurso: | tesis doctoral |
| Estado: | Versión publicada |
| Fecha de publicación: | 2015 |
| País: | España |
| Institución: | Universitat Rovira i virgili (URV) |
| Repositorio: | Repositori Institucional de la Universitat Rovira i Virgili |
| OAI Identifier: | oai:urv.cat:TDX:2031 |
| Acceso en línea: | https://hdl.handle.net/20.500.11797/TDX2031 http://hdl.handle.net/10803/349212 |
| Access Level: | acceso abierto |
| Palabra clave: | 546 - Química inorgànica 544 - Química física 54 - Química 53 - Física |
| Sumario: | This Thesis is aimed at the study of a family of icosahedral symmetry polyoxometalates: the so-called Keplerates. Polyoxometalates are inorganic anionic clustters composed of MOn units, where M represents a transition metal atom usually at its highest state of oxidation Mo(VI), W(VI), V(V)...). On one hand, the electronic structure of Keplerates is studied from a Density Functional Theorey (DFT) point of view. Furthermore, the interaction between the Mo132 capsule and its inner ligands has been analyzed. On the other hand, in collaboration with both experimental and theoretical groups, a formation mechanism for the Mo132 capsule is proposed, based on Raman espectroscopy data. Part of the information achieved by DFT has been used to obtain the parameters required in order to perform Molcular Dynamics simulations regarding the behaviour of the Mo132 macro-ion in aqueous solution in the presence of different cations (focusing on the relevance of the hydrophobic character of teh cation), as well as the effects that temperature has on the system. |
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