Missions

The position involves understanding the reactivity of gold(III) complexes in the ground and excited states using computational chemistry. The tasks of the person to be recruited will be as follows :
- Carry out DFT calculations on molecular systems, more specifically on ground state and excites state gold(III) complexes.
- Design/optimize well-defined gold(III) complexes to be used in homogeneous catalysis by computational chemistry.
- Understand reactivity of these new catalysts by computational chemistry in the ground state and in excited states.

Activities

The candidate shall :
- Design new gold(III) complexes with chelate/pincer ligands to open up a new facet in gold catalysis by computational chemistry.
- Describe the reaction mechanisms involving these new gold complexes, in the ground state and in excited states.
- Rationalize experimental results from our partners from LHFA UMR 5069, Toulouse, Didier Bourissou, ANR coordinator (synthesis and study of the reactivity/photoreactivity in solution) and Sami Lakhdar (photophysical properties and experimental mechanistic studies).

Skills

The candidate should :
- Have a PhD in Physical-Chemistry or Chemistry
- Have a good experience in the application of theoretical methods for studying electronic properties of molecular systems using DFT and/or TD-DFT.
- Have an expertise in the theoretical investigation of reaction mechanisms by using Density Functional Theory methods (Gaussian, ADF, Turbomole programs,…) and Time-Dependent- Density Functional Theory . Knowledge on the study of the reactivity beyond the ground state (excited states) will be highly appreciated.
- Be very enthusiastic and should appreciate to work on a collaborative experimental-theoretical project.
- Letters of reference will be requested later if you are auditioned for the offer.

Work Context

The post-doctoral student will be located at Institute of Analytical Sciences and Physico-Chemistry for Environment and Materials - IPREM-UMR 5254 (https://iprem.univ-pau.fr/fr/index.html) in Pau (South-West of France). She/He will be attached to the scientific cluster : Analytical, Physical and Theoretical Chemistry (CAPT).
IPREM is a Joint Research Unit CNRS / UPPA (UMR 5254). IPREM members, around 300 members (half permanent and half non-permanent) are interested in the development of fundamental knowledges in physico-chemistry, analytical chemistry and microbiology, in relation to applications concerning the structure of the living, the management of the environment and the properties (structural, electronic, spectroscopic) of different classes of materials and new organometallic catalysts. Their skills are based on analytical strategies, modeling, physico-chemical approaches, fine studies of structures and reactivity, development, characterization and implementation at different scales.
The team that will host the post-doctoral student is specialized in the application of computational chemistry to determine relations between the structure and the electronic properties of main group and transition metal compounds, to describe their unusual bonding situations and to carry out mechanistic investigations on organometallic systems. More specifically, the research works of our group are focused on the understanding of reactivity of molecular systems by a joint experimental-theoretical approach. We are interested in determining properties (electronic and spectroscopic) and mechanisms of new organometallic compounds, highly reactive species, compounds with unusual bonding situations, new catalysts with or without transition metals (gold chemistry, hypervalent iodine, NHC carbenes, fluorine chemistry …), molecular materials. It is fundamental research in chemical science with the aim to gain knowledge in homogeneous catalysis and polymerization process.
Calculations will be performed in a local cluster, a regional cluster (MCIA : Mésocentre de Calcul Intensif Aquitain) and if necessary in a national cluster (GENCI).
These works will be carried out in close collaboration with two teams of experimenters:
- The team of Didier Bourissou (ANR coordinator), LHFA-LBPB UMR 5069, University Paul Sabatier Toulouse, specialized in the study of main group compounds (in particular P and B), coordination/organometallic chemistry (group 10 and 11 metals in particular) and in the development of new approaches in catalysis.
- The team of Sami Lakhdar (partner in ANR), LHFA-CPO UMR 5069, University Paul Sabatier Toulouse, specialized in physical-chemistry and in photoredox catalysis.
This project will be funded by the French National Research Agency (ANR).

Constraints and risks

None

Additional Information

For more information, please contact : karinne.miqueu@univ-pau.fr