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Geometries, electronic structures and physico-chemical properties of astatine species: An application of relativistic quantum mechanics

Abstract : Trials to destroy cancer cells with currently synthesized 211At-based radiotherapeutic agents are not yet fully satisfactorily since they resume to in vivo deastatination. Since this issue is related to the limited knowledge of the basic chemistry of At and its species, fundamental researches combining ultra-trace experiments and computational studies have been initiated. In this thesis, a computational study of several At species is performed, by means of relativistic density functional theory and wave-function-based calculations. First, the quantum mechanical approaches that can safely be used to make adequate predictions are established. Using these approaches, we attempt to rationalize the electronic structures, geometries, and physico-chemical properties of various systems of theoretical and/or experimental interest, in particular the AtF3 and AtO+ ones. By the end, we firmly identify a new At species by combining outcomes of experiments and calculations. This new species not only completes the Pourbaix diagram of At in aqueous and non-complexing media, but also gives clues of identifying experimental conditions to make best reactive the At– precursor, which is currently involved in the synthesis of promising radiotherapeutic agents.
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  • HAL Id : tel-02473250, version 1

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Dumitru-Claudiu Sergentu. Geometries, electronic structures and physico-chemical properties of astatine species: An application of relativistic quantum mechanics. Theoretical and/or physical chemistry. Université de Nantes, 2016. English. ⟨tel-02473250⟩

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