Les propriétés photochimiques et photophysiques des métaux de transition aux ligands aromatiques

NAILI, NOURA (2010) Les propriétés photochimiques et photophysiques des métaux de transition aux ligands aromatiques. Masters thesis, Université Mohamed Khider - Biskra.


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The quantum calculations mainly based on the theory of density functional (DFT) have been shown to be essential tools in understanding the structural arrangements and in the interpretation of physico-chemical properties of organometallic buildings. In this context, the work done during this memory focus on the theoretical study of three types of compounds monometallic to the aromatic ligands CpM(Indényl), (CO)3 M(Indényl) and M (Indényl) 2 M (d3 with d10 , to see the relation between the photophysic photochemical properties and the structure and the electronic account. This manuscript is divided into four chapters. The first points out the rules of stability of metals of transition (rule of the 18 electrons), as well as the methods of calculation of quantum chemistry used in our work. Each of the three other remaining chapters are reserved to study a series of the real and hypothetical complexes of type CpM(Indényl), (CO)3 M(Indényl) and M(Indényl)2 ,M (d3 - d10) (respectively for various metals in various oxidation steps. The research carried out on these complexes by the DFT shows that the structural chemistry of this family is even richer than than one notes within sight of the experimental data, with modes of coordination of the Indenyl varying 1to 9. Whereas the TD-DFT shows that the majority of the transitions which exist is of type MLCT (π→π*) in the UV-visible field.

Item Type: Thesis (Masters)
Uncontrolled Keywords: DFT, TD-DFT, HOMO-LUMO, Indenyl, UV/vis
Subjects: T Technology > TP Chemical technology
Divisions: Faculté des Sciences et de la technologie > Département de Chimie Industrielle
Depositing User: Admin02 TMLBiskra
Date Deposited: 08 Nov 2014 18:16
Last Modified: 08 Nov 2014 18:16
URI: http://thesis.univ-biskra.dz/id/eprint/700

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