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Auteur Berkahem Anak |
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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
ChimieTags : 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 البنفسجیةUVIndex. 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 : 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
ChimieTags : 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 البنفسجیةUVIndex. 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 : Permalink : index.php?lvl=notice_display&id=6346 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité ANA/6366 ANA/6366 Thèse Bibliothèque principale Thèses Disponible Synthèse et étude théorique par DFT et TD-DFT de nouveaux composés organiques. / Khadidja Bouchemella
Titre : Synthèse et étude théorique par DFT et TD-DFT de nouveaux composés organiques. Type de document : texte imprimé Auteurs : Khadidja Bouchemella, Auteur ; Berkahem Anak, Directeur de thèse Editeur : جامعة الإخوة منتوري قسنطينة Année de publication : 2019 Importance : 151 f. Format : 30 cm. Note générale : Doctorat 3éme CYCLE LMD.
2 copies imprimées disponiblesLangues : Français (fre) Catégories : Français - Anglais
ChimieTags : Chimie:Chimie Théorique Echafaudages fluorescents base de Schiff Triazole DFT TD-DFT dye-senstitizer fluorescence UV-vis diffraction des rayons X Fluorescent scaffold Schiff base Triazol X-ray diffraction مركبات ضوئية قاعدة شيفة التريزول الكثافة الإلكترونية الوظيفية المتعلقة و الغير متعلقة بالزمن الخلايا
الضوئيةIndex. décimale : 540 Chimie et sciences connexes Résumé :
The work presented in this thesis concerns the experimental and the theoretical study of nitrogenous heterocyclic, particularly triazole compounds, where the electronic and spectroscopic properties with photochemical and photophysical characteristics have been studied. We are interested in the synthesis of new fluorescent scaffold and also of the synthesis of a new Schiff base compound DTE, The structure of all the compounds was determined by Xray diffraction, IR, UV and fluorescence. The theoretical study deals with the calculations, mainly made by means of the functional theory of the density DFT, and time-dependent (TDDFT), the calculations allowed to determine the electronic properties these methods showed their efficiency in the calculations of the molecular structuresreactivity indices, the dipole moment ,polarizability and vibration frequencies , the calculations of the TD-DFT are not to the simulated only the absorption bands of a UV-vis spectrum but also the emission spectrum or fluorescence properties between S1 → S0 of the three compounds that are assigned to the electronic transition between HOMO and LUMO. The DTE compound has a favourable energy level to the charge transfer and of the quality of «dye-senstitizer» and meets the primary endpoint of photosentitizer.Note de contenu :
Annexes.Diplôme : Doctorat En ligne : ../theses/chimie/BOU7485.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=11317 Synthèse et étude théorique par DFT et TD-DFT de nouveaux composés organiques. [texte imprimé] / Khadidja Bouchemella, Auteur ; Berkahem Anak, Directeur de thèse . - جامعة الإخوة منتوري قسنطينة, 2019 . - 151 f. ; 30 cm.
Doctorat 3éme CYCLE LMD.
2 copies imprimées disponibles
Langues : Français (fre)
Catégories : Français - Anglais
ChimieTags : Chimie:Chimie Théorique Echafaudages fluorescents base de Schiff Triazole DFT TD-DFT dye-senstitizer fluorescence UV-vis diffraction des rayons X Fluorescent scaffold Schiff base Triazol X-ray diffraction مركبات ضوئية قاعدة شيفة التريزول الكثافة الإلكترونية الوظيفية المتعلقة و الغير متعلقة بالزمن الخلايا
الضوئيةIndex. décimale : 540 Chimie et sciences connexes Résumé :
The work presented in this thesis concerns the experimental and the theoretical study of nitrogenous heterocyclic, particularly triazole compounds, where the electronic and spectroscopic properties with photochemical and photophysical characteristics have been studied. We are interested in the synthesis of new fluorescent scaffold and also of the synthesis of a new Schiff base compound DTE, The structure of all the compounds was determined by Xray diffraction, IR, UV and fluorescence. The theoretical study deals with the calculations, mainly made by means of the functional theory of the density DFT, and time-dependent (TDDFT), the calculations allowed to determine the electronic properties these methods showed their efficiency in the calculations of the molecular structuresreactivity indices, the dipole moment ,polarizability and vibration frequencies , the calculations of the TD-DFT are not to the simulated only the absorption bands of a UV-vis spectrum but also the emission spectrum or fluorescence properties between S1 → S0 of the three compounds that are assigned to the electronic transition between HOMO and LUMO. The DTE compound has a favourable energy level to the charge transfer and of the quality of «dye-senstitizer» and meets the primary endpoint of photosentitizer.Note de contenu :
Annexes.Diplôme : Doctorat En ligne : ../theses/chimie/BOU7485.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=11317 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité BOU/7485 BOU/7485 Thèse Bibliothèque principale Thèses Disponible
