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Portail > Offres > Offre UMR8000-CARCLA-002 - Post-doc H/F en chimie théorique, Université Paris Saclay

Post-doc H/F in theoretical chemistry, Université Paris Saclay

This offer is available in the following languages:
Français - Anglais

Date Limite Candidature : jeudi 4 novembre 2021

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General information

Reference : UMR8000-CARCLA-002
Workplace : ORSAY
Date of publication : Thursday, October 14, 2021
Type of Contract : FTC Scientist
Contract Period : 12 months
Expected date of employment : 1 January 2022
Proportion of work : Full time
Remuneration : -
Desired level of education : PhD
Experience required : 1 to 4 years

Missions

Rare earth metal ions are strategic elements for the decarbonisation of energy. The technologies that contain these as a resource vary from wind turbines to hybrid electrical motors, mostly because of their performing magnetic properties. Important questions for the magnet industry are how to miniaturize the magnets and how to rationalize their use. A good understanding of their chemistry will greatly help to tackle these problems: the study of their physical chemistry allows the rationalization of their magnetic properties, while a good knowledge of their dynamics in solution with various environment (ligands and solvents), helps designing adapted method for their recycling.
The RelaxMax ANR project proposes an overall methodology in organometallic chemistry to enforce these great challenges for the specific design of performing single-molecule magnets with high blocking temperature. We use large ligand such as the monoanionic cyclononatetraenyl (Cnt) ligand and the dianionic cyclooctatetraenyl (Cot) ligand. Cnt ligand is known to be able to undergo hapticity switches depending upon various conditions and constrains. The study of the dynamics of the Cnt ligand must be rationalized by a synergy between experimental and theoretical studies. The specific design of these lanthanide compounds with various geometries depending upon the metal center will allow the enhancement of their magnetic properties and in particular their magnetic relaxation properties.
The post-doctoral research fellow will perform DFT calculations on divalent and trivalent lanthanide complexes which will be synthetized and characterized experimentally by the team of Dr Grégory Nocton at Institut Polytechnique de Paris. Previous studies allow us to determine the level of theory, which should be appropriate to reproduce various structural, energetic and thermodynamic properties of lanthanide complexes. Electronic structure and metal-ligand bonding analyses will be also performed at the DFT level. First principles molecular dynamics simulations will be performed to understand hapticity switch and ligand dynamics in solution. The structure of trivalent complexes will be studied in detail to understand the hapticity depending on the nature of the lanthanide and its size. Simulations will allow rationalizing the possible coordination modes. The role of coordinated solvent molecules will be also investigated to understand the ligand/solvent competition.

Activities

- Static DFT calculations, analysis of electronic structure
- First principles molecular dynamics simulations
- Determination of physical-chemistry properties
- Theory/experiment interplay
- Communication, writing articles

Skills

- Ph.D. in physical chemistry, chemistry, or a related field.
- Strong theoretical background in quantum chemistry, ab initio molecular dynamics and physical chemistry.
- Scientific writing skills.

Work Context

This contract is funded by ANR and the subject will take place within the RelaxMax collaborative project in close interaction with the team of the Institut Polytechnique de Paris which carries out the synthesis and characterization of the complexes.
The person recruited will be integrated into the TheoSim research group of the Institut de Chimie Physique and will have access to local and national computational resources. He/she will have the opportunity to participate in conferences to present his/her work.

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