Teams Members
Inorganic and Organometallic Chemistry
Modelisation of Complex Systems
The IOC team is focused on the study of the structure, properties and reactivity of organometallic or inorganic complexes in complex media (solvated, in presence of chelating agents, counter-ions, salts, etc) in collaboration with experimental groups.
From a theoretical point of view, these systems are challenging as they associate various source of complexity. First, the complexity of environment, for which a modelling strategy needs to be designed and which requires adapted approaches. Second, the electronic complexity, as open shell systems are often at stake, commonly in competition with closed shell ones. Third the complexity in the chemical bonding, as the stability of metal complexes is governed by a fine balance between covalent, donor-acceptor, electrostatic and Van der Waals interactions, which need to be properly reproduced. Whereas computational answers are currently reachable for each of these complexities, combining all of them remains a major difficulty.
These problematics are essential to environmental chemistry, either in the framework of "green chemistry" principles (catalysis, selectivity), or within that of toxic metals (mode of action or replacement of native cations).
Helene GERARD has made a laboratory seminar entitled "Modelling catalytic reactivity: from copper catalysis to Bronsted and Lewis acids" at LCT in Paris (May 2018, 16th)
Frederic GUEGAN has made an oral presentation entitled "Mecanismes et selectivites de la reaction de silylzincation d'alcynes : etude theorique" at the Journees "Theorie, Modelisation et Simulations" in Paris (May 2018, 24 and 25)
Maya GUILLAUMONT has made an poster presentation entitled "Disproportiontion or Comproportionation reaction : that is a computational chemistry question" at the Journees "Theorie, Modelisation et Simulations" in Paris (May 2018, 24 and 25)
Maya GUILLAUMONT has made an poster presentation entitled "Disproportiontion or Comproportionation reaction : that is a computational chemistry question" at the 16th International Congress in Quantum Chemistry in Menton (France) (June 2018, 18 to 23)
Frederic GUEGAN has made an oral presentation entitled "Theoretical exploration of the radical and polar reactivity of disilylzinc compounds towards alkynes" at the 1st Main Group Metal CHemistry Symposium in Rennes (April 2018, 20nd)
From a theoretical point of view, these systems are challenging as they associate various source of complexity. First, the complexity of environment, for which a modelling strategy needs to be designed and which requires adapted approaches. Second, the electronic complexity, as open shell systems are often at stake, commonly in competition with closed shell ones. Third the complexity in the chemical bonding, as the stability of metal complexes is governed by a fine balance between covalent, donor-acceptor, electrostatic and Van der Waals interactions, which need to be properly reproduced. Whereas computational answers are currently reachable for each of these complexities, combining all of them remains a major difficulty.
These problematics are essential to environmental chemistry, either in the framework of "green chemistry" principles (catalysis, selectivity), or within that of toxic metals (mode of action or replacement of native cations).
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Theme 1 "Organometallic Reactions Mechanisms" is a historic theme of the group nand turns to the problematic of main group organometallics (zinc, magnesium, boron) for which radical and polar mechanisms are in competition.
The project PRIZE , financed by the LabEx MiCHem, in collaboration with A. Perez-Luna is currently going on within this theme :
"Unraveling the competition between Polar and RadIcal reactivity of Zinc rEagents: from computational modeling to synthetic methodology."
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Theme 2 "Nanoparticle Synthesis", has been started recently, aims at understanding the very first steps of reduction and formation of nuclei.
The project SMALLNANO , financed by the LabEx MiChem and by a doctoral contract from ED 388, is currently going on in this theme. It is carried out in collaboration with teams of Marc Petit et Christophe Petit and deals with
"Design and Synthesis of new organometallic Precursors for elaboration of nanocristals with catalytic and magnetic applications"
- Theme 3 "Main group heavy metals complexes" focuses on the description and understanding of the physico-chemical properties of main group heavy metals complexes, in order to assist and predict the experimental characterizations, which are poorly documented.
News from the group
Congratulations to Frederic GUEGAN, who is leaving us in september to join the Universite de Poitiers as Maitre de Conference ! We are thus looking for candidates for a one-year post-doctoral position on the subject "Unraveling the competition between Polar and RadIcal reactivity of Zinc rEagents: from computational modeling to synthetic methodology", within the framework of the PRIZE project , financed by the LabEx MiCHem. If interested, apply as early as possible by sending CV, list of publications, cover letter and contact references by e-mail to Stephanie HALBERT and Helene GERARD.Past Contributions
Frederic GUEGAN has made an oral presentation entititled "Modelling catalytic reactivity: from copper catalysis to Bronsted and Lewis acids" at at the Journee #MiChem2018 in Paris (July 2018, 5th)Helene GERARD has made a laboratory seminar entitled "Modelling catalytic reactivity: from copper catalysis to Bronsted and Lewis acids" at LCT in Paris (May 2018, 16th)
Frederic GUEGAN has made an oral presentation entitled "Mecanismes et selectivites de la reaction de silylzincation d'alcynes : etude theorique" at the Journees "Theorie, Modelisation et Simulations" in Paris (May 2018, 24 and 25)
Maya GUILLAUMONT has made an poster presentation entitled "Disproportiontion or Comproportionation reaction : that is a computational chemistry question" at the Journees "Theorie, Modelisation et Simulations" in Paris (May 2018, 24 and 25)
Maya GUILLAUMONT has made an poster presentation entitled "Disproportiontion or Comproportionation reaction : that is a computational chemistry question" at the 16th International Congress in Quantum Chemistry in Menton (France) (June 2018, 18 to 23)
Frederic GUEGAN has made an oral presentation entitled "Theoretical exploration of the radical and polar reactivity of disilylzinc compounds towards alkynes" at the 1st Main Group Metal CHemistry Symposium in Rennes (April 2018, 20nd)