Description du sujet de thèse

The aim of this project is develop and apply theoretical approaches to develop novel tunable, and reversible redox-responsive fluorescent metallocene-based probes. These molecular architectures are dyads that consist of an organic fluorophore, chosen for its brightness and biocompatibility, and a metallocene, enabling to promote a redox-switchable Photo-induced Electron Transfer (PeT), determining the fluorescence control.
The goal of this thesis is firstly to setup computational protocols rooted on Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) enabling to correctly reproduce the photophysical properties of the dyads in solution. This part will imply the development of appropriate models enabling to accurately describe Charge Transfer in molecular architectures. Next, these methods will be combined with Molecular Dynamics approaches to predict the behavior of the probes both in solution and in membranes.
This work will be performed in close collaboration with experimentalists within the framework of the ANR project RFM.

Contexte de travail

The work, financed in the framework of the ANR RFM, will be performed in the Theoretical and Computational Chemistry Team (CTM) at the Institute of Chemistry for Health and Life Sciences (i-CLeHS, UMR 8060) at Chimie ParisTech – PSL under the supervision of Dr Ilaria Ciofini. The TCM team is recognized for its activity in the development of DFT based approaches and, particularly, for their application to the design of novel light activated architectures.

Contraintes et risques

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