Structure and reactivity of endohedral (metallo)fullerenes
It all started in 1985, when Kroto, Smalley and Curl discovered by serendipity a new carbon allotrope. They synthesized for the first time the C60 molecule, and named it as ”Buckminsterfullerene”, because of the similarity between its structure and the famous geodesic dome designed by the architect...
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| Formato: | tesis doctoral |
| Estado: | Versión publicada |
| Fecha de publicación: | 2015 |
| País: | España |
| Recursos: | CBUC, CESCA |
| Repositorio: | TDR. Tesis Doctorales en Red |
| OAI Identifier: | oai:www.tdx.cat:10803/302920 |
| Acesso em linha: | http://hdl.handle.net/10803/302920 http://mediaserver.csuc.cat/tdx/documents/66/43/80/66438059489883346494807205440829494642/ |
| Access Level: | acceso abierto |
| Palavra-chave: | Reaction mechanisms Mecanismes de reacció Mecanismos de reacción Computational chemistry Química computacional Fullerenes Ful·lerens Fullerenos Endohedral metallofullerenes Chemical structure Estructura química Cycloadditions Cicloaddicions Cicloaddiciones 54 |
| Resumo: | It all started in 1985, when Kroto, Smalley and Curl discovered by serendipity a new carbon allotrope. They synthesized for the first time the C60 molecule, and named it as ”Buckminsterfullerene”, because of the similarity between its structure and the famous geodesic dome designed by the architect Richard Buckminster Fuller. An interesting type of fullerenes are the so-called endohedral (metallo)fullerenes, which are fullerenes containing atoms, small molecules or metallic clusters inside. A huge interest in this new class of molecules has been awakened mainly due to their potential applications in many different fields, for example in (bio)medicine as a magnetic resonance imaging contrast agents, or in photovoltaics as a new and more efficient dye sensitized solar cells. To that end, it is essential to know and understand their chemical structure and reactivity to ensure their use for (bio)medical purposes and to modify their properties to develop new fullerene-based technology devices or biomaterials. In this thesis the chemical structure and reactivity of endohedral (metallo)fullerenes is studied in detail using state-of-the-art computational tools |
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