Soutenance de These - Nour El Houda AZZOUZA - 26/09/2025- 14h - Amphi Jussieu

! Attention lieu inhabituel !

Study of the electronic structure of transition metal complexes in aqueous solution by X-ray spectroscopies

Nour El Houda AZZOUZA
(Ligne GALAXIES, Synchrotron SOLEIL, Saint Aubin et LCPMR, Sorbonne Université, Paris)

Vendredi 26 septembre 2025 – 14h00
Amphithéâtre 24 - Campus Pierre et Marie Curie, 4 place Jussieu, Paris

Transition metal complexes in solution play a central role in inorganic, bioinorganic, and environmental chemistry. Understanding their electronic structure is essential to describe redox, magnetic, and spectroscopic properties. This PhD work combines X-ray photoelectron and emission spectroscopies with ab initio calculations to investigate the electronic states of model complexes in aqueous solution, focusing on iron, cobalt, and manganese.

For iron hexacyanides, XPS reveals clear spectral differences between Fe(II) and Fe(III), reproduced by configuration interaction and DFT calculations that quantify metal–ligand covalency. Complementary XES measurements probe 3d orbital occupancy, spin state, and valence orbital composition.

The study is then extended to Mn and Co hexacyanides and to ligand substitutions (EDTA, NH3), highlighting the impact of metal identity and ligand field strength on core-level spectra and satellite structures.

This work demonstrates the complementarity of X-ray spectroscopies and quantum chemical calculations for unraveling metal–ligand interactions in solution, establishing a methodology applicable to more complex catalytic and biochemical systems

Les membres du jury sont :
Niloufar Shafizadeh - Directrice de Recherche au CNRS, ISMO Paris Saclay - Rapporteure
Jean-Philippe Renault - Directeur de Recherche CEA Expert Senior IRAMIS CEA  - Rapporteur
Laurent Nahon - Chercheur, responsable de groupe/ligne, SOLEIL  - Examinateur
Antonella Iadecola - Ingénieure de recherche CNRS, PHENIX Sorbonne Université - Examinatrice
Denis Céolin - Chercheur, scientifique de ligne SOLEIL - Directeur de thèse
Loïc Journel  - Professeur Sorbonne Université, LCPMR - Directeur de thèse