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Simulation de propriétés photophysiques de complexes de ruthénium en interaction avec l'ADN

Abstract : Molecules are rarely isolated and a modelisation of their environment must be carried out when computing their physical or chimical properties. Quantum chemistry offers various ways to take into account this environment. For instance, polarizable continuum model is available for more than 30 years. This model is able to reproduce the influence of a solvent upon a solute but while the environment is becoming less isotropic, serious limitations are found for the model. In order to represent such environments, methods coupling quantum mechanics, for the treatment of the physically or chemically interesting part, and molecular mechanics for the environment have been developped. This thesis is dedicated to the study of ruthenium complexes in interaction with DNA. Moreover, their emission spectra are strongly modified by this interaction. We show that the photophysical properties calculated must take into account the environment. Eventually, we used a methodology able to include effects linked to the electronic response of the surroundings when computing vertical transitions. Triplets of these complexes intercalated between 2 DNA base pairs are also studied. Indeed, emission properties are linked to the nature of these and it is necessary to modelize correctly the double-strand to better understand mecanisms involved. The light-switch effect is then elucidated
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Submitted on : Thursday, March 29, 2018 - 12:21:31 PM
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  • HAL Id : tel-01749624, version 1



Thibaut Véry. Simulation de propriétés photophysiques de complexes de ruthénium en interaction avec l'ADN. Autre. Université de Lorraine, 2012. Français. ⟨NNT : 2012LORR0232⟩. ⟨tel-01749624⟩



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