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The studies on mechanism of chemical reactions and nature of chemical bonds by means of topological analysis of the electron localization function ELF

Objetivo

The topological analysis of the Electron Localization Function in conjunction with the Catastrophe Theory is proposed to study a nature of the chemical bonds in clusters of transition metal atoms and breaking/forming of inter-atomic bonds in a number of chemical processes: the perycyclic reactions: the aliphatic and aromatic Claisen rearrangements, the pseudopericyclic reactions: electrocyclization of heptatetraene and its heterosubstituted analogues and rearrangement of the quadricyclane radical cation. In the case of reactions where the chemical bonds contain transition-metal atoms two processes are proposed: a dimerization of the MoP bond and oxygen transfer from the diperoxo complex of molybdenum to ethylene. Studies on a nature of the chemical bonds will be carried out for the FenO, FenN and FenC clusters and iron monoxide clusters FenO and FenO- (n= 2-6). In the case of an adsorption of the HOX (X=F, Cl, Br, I) molecules on surface of ice a topological analysis of the Electron Localization Function will be used to elucidate and compare properties of the oxygen - halogen bond during processes of adsorption.

Ámbito científico (EuroSciVoc)

Palabras clave

Tema(s)

Convocatoria de propuestas

FP6-2002-MOBILITY-11
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Régimen de financiación

ERG - Marie Curie actions-European Re-integration Grants

Coordinador

UNIVERSITY OF WROCLAW
Aportación de la UE
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Coste total
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