The current project will apply the methods of Theoretical Chemistry to the study of a wide array of subjects within the field of Transition Metal Chemistry. The particular subjects under study are classified in four large areas of Inorganic Chemistry: Organometallic Chemistry, Bioinorganic Chemistry, Chemistry of polynuclear compounds and Homogeneous Catalysis. In the first area, we will analyze the chemistry of hydride complexes and the activation of E-H bonds (E=C, Si, Ge, Sn). In Bioinorganic Chemistry, we will consider the afinity of the active center of transport proteins for the dioxygen molecule, the breaking of the Co-C bond in B12 cofactors and the reaction mechanism of nitrile hydratase. In the field of polynuclear compounds, we will treat the structure and reactivity of a variety of binuclear complexes, and a systematic study will be carried out on the redox properties of a wide variety of polyoxometalate derivatives of the systems known as Keggin anions. The electronic properties of heterocubanes and metallofullerenes will alsio by analyzed. In the fiels of homogeneous catalysis, we will treat several reactions of interest, includind asymmetric dihydroxylation, hydroformylation and asymmetric oxidation of sulfides. Due to the complexity of the systems to be treated and to the variety of subjects, we will use a wide array of techniques of Computational Chemistry, including pure quantum mechanical methods and hybrid (quantum mechanics +molecular mechanics) methods
|Effective start/end date||1/12/02 → 1/12/05|
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