Titre :	Etude des propriétés magnétiques des agrégats de platine et d'argent
Type de document :	texte imprimé
Auteurs :	Berkahem Anak, Auteur ; Tahar Benlecheb, Directeur de thèse
Editeur :	constantine [Algérie] : Université Constantine 1
Année de publication :	2013
Importance :	91 f.
Format :	30 cm.
Note générale :	2 copies imprimées disponibles
Langues :	Français (fre)
Catégories :	Français - Anglais Chimie
Tags :	Déplacements chimiques en 195Pt RMN  calculs de moments magnétiques  calculs des spectres UV-Visible chemical shift of 195 Pt, magnetic moments, UV-VISIBLE  بطریفة الارتباط الخطي للمحطات الدریة  الإزاحة الكیمیائیة195 Pt  العزم المغنطیسي الطیفیة فوق البنفسجیةUV
Index. décimale :	540 Chimie et sciences connexes
Résumé :	Our work deals with the study of the molecular magnetism. The calculations, mainly made by means of the functional theory of the density DFT, allowed to determine the electronic structures for systems of more or less important sizes with are clusters of platinum or aggregates of silver. These methods showed their efficiency in the calculations of the molecular structures, the chemical shift , magnetic moments, and the UV-VISIBLE specters in TD-DFT. For the complexes mono and tri-nuclear based with platinum studied, the comparison between the parameters of chemical shift of 195 Pt calculated NMR and those experimental is generally completely satisfactory. The formalism Pauli reproducing better the experiment results than the formalism Zora; the variation of the paramagnetic contribution , the term spin orbit or contact of Fermi are responsible for the value of the chemical shift of compounds. For the neutral pure aggregates Agn ( n=2-9) in gas phase, the most stable structures were characterized and their structural, energy , magnetic properties as well as their specters of UV-VISIBLE absorption is calculated by CAM-B3LYP and LC-M06L, with a type QZVP basis.
Diplôme :	Doctorat en sciences
En ligne :	../theses/chimie/ANA6366.pdf
Format de la ressource électronique :	pdf
Permalink :	index.php?lvl=notice_display&id=6346

Etude des propriétés magnétiques des agrégats de platine et d'argent [texte imprimé] / Berkahem Anak, Auteur ; Tahar Benlecheb, Directeur de thèse . - constantine [Algérie] : Université Constantine 1, 2013 . - 91 f. ; 30 cm.
2 copies imprimées disponibles
Langues : Français (fre)

Catégories :	Français - Anglais Chimie
Tags :	Déplacements chimiques en 195Pt RMN  calculs de moments magnétiques  calculs des spectres UV-Visible chemical shift of 195 Pt, magnetic moments, UV-VISIBLE  بطریفة الارتباط الخطي للمحطات الدریة  الإزاحة الكیمیائیة195 Pt  العزم المغنطیسي الطیفیة فوق البنفسجیةUV
Index. décimale :	540 Chimie et sciences connexes
Résumé :	Our work deals with the study of the molecular magnetism. The calculations, mainly made by means of the functional theory of the density DFT, allowed to determine the electronic structures for systems of more or less important sizes with are clusters of platinum or aggregates of silver. These methods showed their efficiency in the calculations of the molecular structures, the chemical shift , magnetic moments, and the UV-VISIBLE specters in TD-DFT. For the complexes mono and tri-nuclear based with platinum studied, the comparison between the parameters of chemical shift of 195 Pt calculated NMR and those experimental is generally completely satisfactory. The formalism Pauli reproducing better the experiment results than the formalism Zora; the variation of the paramagnetic contribution , the term spin orbit or contact of Fermi are responsible for the value of the chemical shift of compounds. For the neutral pure aggregates Agn ( n=2-9) in gas phase, the most stable structures were characterized and their structural, energy , magnetic properties as well as their specters of UV-VISIBLE absorption is calculated by CAM-B3LYP and LC-M06L, with a type QZVP basis.
Diplôme :	Doctorat en sciences
En ligne :	../theses/chimie/ANA6366.pdf
Format de la ressource électronique :	pdf
Permalink :	index.php?lvl=notice_display&id=6346