Show simple item record

dc.contributor.authorTeyar, Billel
dc.contributor.authorBelkhiri, Lotfi
dc.contributor.authorBoucekkine, Abdou
dc.date.accessioned2017-11-15T12:02:14Z
dc.date.available2017-11-15T12:02:14Z
dc.date.issued2017-05-02
dc.identifier.urihttp://hdl.handle.net/123456789/136176
dc.description.abstractThe aim of this work, was to undertaken a theoretical study on electronic and magnetic properties of polynuclear uranium (V) and (IV) systems oxo-bridged synthesized by K. Meyer et al., and M. Mazzanti et al., for the two U(V) and U(IV) binuclear [{((nP,MeArO)3tacn)UV}2(μ-O)2, K2[{((nP,MeArO)3tacn)UIV}2(μ-O)2] complexes, and the pentavalent dioxo [UO2(dbm)2K(18C6)]2 and trioxo [UO2(L)]3 analogous. All computations were undertaken using the relativistic density functional theory (DFT), coupled with the broken symmetry (BS) approach and the hybrid B3LYP method. Our DFT/ZORA/BS/B3LYP recipe, despite its limits, has predicted satisfactory the Ferro and antiferromagnetic exchange coupling within such complexes in excellent agreement with experience.fr_FR
dc.language.isofrfr_FR
dc.publisherجامعة الإخوة منتوري قسنطينةfr_FR
dc.subjectSymétrie Brisée (BS)fr_FR
dc.subjectB3LYPfr_FR
dc.subjectCouplage magnétiquefr_FR
dc.subjectconstante J.fr_FR
dc.subjectDFT/ZORAfr_FR
dc.subjectBroken Symmetry (BS)fr_FR
dc.subjectB3LYPfr_FR
dc.subjectmagnetic couplingfr_FR
dc.subjectJ constantfr_FR
dc.subjectكسر التناظر (BS)fr_FR
dc.subjectالاقتران المغناطيسيfr_FR
dc.subjectالثابت Jfr_FR
dc.titleComplexes organométalliques mono et polynucléaires d’actinides. Etude théorique DFT du mode de coordination métal-ligand et rôle des orbitales 5ffr_FR
dc.typeThesisfr_FR


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record