Objective
The proposed collaborative research aims at investigating the following aspects of fundamental transition metal hydride chemistry from both the experimental and computational points of view:
(a) the polarity of the metal-hydride bond as a function of the metal, the oxidation state and the ligands;
(b) the competition between M and H in the reversible protonation of metal hydride complexes in relation to the type of hydrogen bonded intermediates;
(c) the most suitable conditions for the formation of unusual M-H-...+HM M-H+...B(X-) and M-(h2-H2)+ ...B(X-) complexes as a function of metal, ligand environment, charge of the complex, and solvent;
(d) the comparative ability of cationic classical and nonclassical hydride complexes to be engaged in ion-molecular and ion-ion H-bonds with external bases, the determination of the thermodynamic characteristics of such complexes as well as experimental electric field gradient measurements on cationic classical and nonclassical hydride complexes;
(e) the nature of the potential energy surface for the proton transfer to hydride complexes and the correlation between thermodynamic driving force, rate of proton transfer and the above listed parameters.
In addition to these specific points related to transition metal hydride chemistry, the application of all the proposed protocols to the investigation of acid-base equilibria involving transition metal hydrides are quite original and of great interest from the point of view of methodology.
This unique combination of complementary skills of teams joined in this project, who involve experts in synthetic chemistry and reactivity studies of transition metal hydrides (Dijon, Florence and Tbilisi groups), in physico-chemical studies of intermolecular interactions in organometallics (Moscow group) and in theoretical studies of intermolecular interactions and proton transfer processes (Rostov group), makes this consortium particularly suited for achieving important breakthroughs in this field of chemistry.
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Programme(s)
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Funding Scheme
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Coordinator
21000 Dijon
France
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