The purpose of the present project is to employ methods of Theoretical Chemistry to study actual transition metal compounds. Reaction mechanisms of mononuclear and binuclear species with catalytic properties will be found by means of ab initio and DFT techniques, but also by means of hybrid methods, which include simultaneously molecular mechanics + ab initio porcedures. The second point concerns the electronic characterization of organometallic derivatives of fullerenes, and the structural determination of metallofullerenes, a new class of compounds characterized by mass spectrometry. The investigation of organometallic systems, in which molecular hydrogen and hybride ligands coexist, presents significant experimental problems. The determination of mechanisms of hydrogen atom exchange in polyhibrides is another goal of this project. A last point of interest consists in the study of the
|Effective start/end date
|1/11/96 → 1/11/99
- Rovira i Virgili University (URV)
- Universitat Autònoma de Barcelona (UAB) (lead)
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