AXIS D Multifunctional probes and multiscale strategies

This theme builds on the achievements of the previous T1 axis, but also targets interaction with a widened community of physical chemists and life-science chemists from Paris-Saclay. It will base on state-of-the-art experimental platforms and computational facilities, and develop new analytical and computational methods.
Synergy between highly diverse platforms, methodology skills, and chemists, will be fostered to bring new ad hoc models and multiscale and multi-method analytical approaches, to address questions on complex systems and functions, in which chemistry brings essential insights. It encompasses the development of multi-dimensional analytical innovative couplings, the prediction of molecular structures, the characterization of reaction and interactions pathways, the use and development of both experimental methods and multi-scale computational modeling for a better micro- and macroscopic understanding of catalysis, chemical reactivity in the condensed and gas phases, at the interfaces, or in confined materials. The results will contribute to the other priority themes by helping deciphering and/or predicting the fundamental processes underlying the properties and functions of molecules and materials prepared or designed within these themes.
Chemistry has strong interfaces with physics, physical chemistry and life science. The underlying fundamental processes driving the properties of (bio)molecular architectures or materials are profoundly multiscale and multifunctional, and crucial for the design of these objects within the CHARM3AT priority themes. The theoretical and experimental platforms (including national facilities such as Synchrotron SOLEIL, IR-RMN, FRISBI, etc.) available within the perimeter of Paris-Saclay will be used to reinforce the partnership between chemists, physicists and biologists.

Topologic and electronic density driven generation of alkali cation complexes”
H. Boufroura, S. Poyer, A. Gaucher, C. Huin, J-Y. Salpin, G. Clavier, D. Prim
Chem. Eur. J., 24, 8656-8663 (2018)

Figure. Gauche : Spectre RMN 31P d’un cluster de cuivre (haut), et spectre simplifié (milieu), permettant une mesure aisée des couplages J pour les 3 sites P1, P2 et P3. Droite : comparaison entre déplacements chimiques du 31P expérimentaux et calculés, montrant le bon accord fournit par le code CASTEP.

Figure. LC-MS (left) and ion mobility experiments (right) onto [M+Ag]+ ions using different solvent conditions.

Coordinateurs:

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