Étude théorique DFT des propriétés magnétiques de complexes organométalliques d’actinides.

Abstract

This thesis includes practical and research results related to the theoretical and quantitative study of the magnetic properties of organometallic compounds that contain heavy metals of the actinide family, in particular uranium f5, with a study of their physical and chemical properties. Using the theory of relativistic density functional so that the quantification of the constant spin-spin coupling is worked out by using the method of broken symmetry of spin DFT/ZORA/B3LYP(BP86)/BS. We applied this method to four organometallic bimetallic complexes of uranium U(IV)-U(IV) ethynediyl-bispyrazine diuranium [Cp3U]2(ethyne-1,2- diyl)bis(pyrazi-4-ide), and U(V)-U(V) naphtalène-diimide [(MeC5H4)3UV]2(-1,5-N2C10H6] and stilbène-diimide [(MeC5H4)3UV]2( -1,2-(4-NC6H4)2-C2H2. The results obtained confirm the effectiveness of the method used in all respects, since it is consistent with the published experimental results.