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Partager le résultat de cette recherche Interroger des sources externesÉtude en méthode DFT de la structure électronique et des propriétés physiques de sels à transfert de charge / Youghourta Belhocine
Titre : Étude en méthode DFT de la structure électronique et des propriétés physiques de sels à transfert de charge Type de document : texte imprimé Auteurs : Youghourta Belhocine, Auteur ; Leila Bencharif, Directeur de thèse Editeur : constantine [Algérie] : Université Constantine 1 Année de publication : 2013 Importance : 96 f. Note générale : 2 copies imprimées disponibles Langues : Français (fre) Tags : Sels à transfert de charge Structure électronique Surface de Fermi Structure de bandes Supraconductivité gap optique charge transfer salts Electronic Structure Fermi surface band structure Superconductivity optical bandgap ??????? ??????? ??????? ?????? ??????????? ????? ???? ???? ?????? ???????? ??????? Index. décimale : 540 Chimie et sciences connexes Résumé : The work presented in this thesis is devoted to the study of the electronic structure and physical properties of charge-transfer salts.
Different theoretical methods (EHT, DFT, TD-DFT, MP2 ...) were used, with suitable functionals for materials exhibiting various electrical properties (semiconductors, conductors and superconductors).
By presenting a detailed analysis of their electronic structures, we have investigated the dimensionality and the transport properties of these materials.
Excitations energies responsible for the experimentally observed transitions were
identified within the TD-DFT calculations.Diplôme : Doctorat en sciences En ligne : ../theses/chimie/BEL6340.pdf Format de la ressource électronique : Permalink : https://bu.umc.edu.dz/md/index.php?lvl=notice_display&id=6310 Étude en méthode DFT de la structure électronique et des propriétés physiques de sels à transfert de charge [texte imprimé] / Youghourta Belhocine, Auteur ; Leila Bencharif, Directeur de thèse . - constantine (Route ain el bey, Algérie) : Université Constantine 1, 2013 . - 96 f.
2 copies imprimées disponibles
Langues : Français (fre)
Tags : Sels à transfert de charge Structure électronique Surface de Fermi Structure de bandes Supraconductivité gap optique charge transfer salts Electronic Structure Fermi surface band structure Superconductivity optical bandgap ??????? ??????? ??????? ?????? ??????????? ????? ???? ???? ?????? ???????? ??????? Index. décimale : 540 Chimie et sciences connexes Résumé : The work presented in this thesis is devoted to the study of the electronic structure and physical properties of charge-transfer salts.
Different theoretical methods (EHT, DFT, TD-DFT, MP2 ...) were used, with suitable functionals for materials exhibiting various electrical properties (semiconductors, conductors and superconductors).
By presenting a detailed analysis of their electronic structures, we have investigated the dimensionality and the transport properties of these materials.
Excitations energies responsible for the experimentally observed transitions were
identified within the TD-DFT calculations.Diplôme : Doctorat en sciences En ligne : ../theses/chimie/BEL6340.pdf Format de la ressource électronique : Permalink : https://bu.umc.edu.dz/md/index.php?lvl=notice_display&id=6310 Exemplaires
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Titre : Etude théorique de la structure électronique des composés boranes, leurs dérivés et les composés organométalliques apparentés Type de document : texte imprimé Auteurs : Nora Benhamada, Auteur ; Bachir Zouchoune, Directeur de thèse Editeur : جامعة الإخوة منتوري قسنطينة Année de publication : 2016 Importance : 115 f. Format : 30 cm. Note générale : 2 copies imprimées disponibles
Langues : Français (fre) Tags : Théorie de la densité de la fonctionnelle (DFT) Orbitales moléculaires Structures électroniques Couche fermée couche ouverte Base de Schiff theory of functional density (DFT) electronic molecular orbitals electronic Structure Closed shell Open shell Bases Schiff ????? ??????? ??????????? ????????( DFT) ???????? ??????? ??????? ??????????? ?????? ??????? ?????? ???????? ????? ??? Index. décimale : 540 Chimie et sciences connexes Résumé :
In this work, we focused on improving the description, by theoretical methods DFT type of transition metal complexes, their stability and change of electronic and structural characteristics.
For complex Hpca presented in the second chapter we found that all the complex 18- MVE, in The C2 and Ci symmetries give structures iso-energy, regardless of the method used, the decrease and the increase and decrease of dihedral angle for reduced and oxidized species for each metal category, calculated bond lengths are close disponobles to those for experimental values and the MO distances (H2O) calculated are longer than those of MO
(Hapca) and the loss of two water molecules to the species [Co] - and [Ni] neutral.
In the third chapter, the metal retains its shape regardless of the nature and position of ligand surrounding them. Calculated bond lengths have a small gap of experimental. OM of Diagrams are a layer-closed configuration with small large energy differences by type of metal coordinated look to de-hydro -semicarbazone that behaves as a bidentate ligand coordinated by the deprotonated phenolic oxygen and oxygen carboxylic group acétyle.Pour
the electronic transitions observed and theoretical diagrams tires are MLCT character for the complex [1] - while are MLCT , ILCT types for [2] and the type MMCT for [3] complex.
In the case of the study devoted to complexes fourth chapter, we have shown that the complex geometry of stability of Cu (II) and related and depends heavily on the nature of these ligands and can vary significantly depending on the nature of directly bonded atoms the resort center, we found that the ligand with azide N3- and the substituent (OH) stabilizes the complex, in our case the complex [3] and [3] * are more stable that in accordance with the
principle of maximum hardness which establishes that the hardness (HOMO-LUMO gap) is maximal for the isomer most stable and that the generated character and degenerate copper coordinating these ligands.
Diplôme : Doctorat en sciences En ligne : ../theses/chimie/BEN6955.pdf Format de la ressource électronique : Permalink : https://bu.umc.edu.dz/md/index.php?lvl=notice_display&id=10332 Etude théorique de la structure électronique des composés boranes, leurs dérivés et les composés organométalliques apparentés [texte imprimé] / Nora Benhamada, Auteur ; Bachir Zouchoune, Directeur de thèse . - [S.l.] : جامعة الإخوة منتوري قسنطينة, 2016 . - 115 f. ; 30 cm.
2 copies imprimées disponibles
Langues : Français (fre)
Tags : Théorie de la densité de la fonctionnelle (DFT) Orbitales moléculaires Structures électroniques Couche fermée couche ouverte Base de Schiff theory of functional density (DFT) electronic molecular orbitals electronic Structure Closed shell Open shell Bases Schiff ????? ??????? ??????????? ????????( DFT) ???????? ??????? ??????? ??????????? ?????? ??????? ?????? ???????? ????? ??? Index. décimale : 540 Chimie et sciences connexes Résumé :
In this work, we focused on improving the description, by theoretical methods DFT type of transition metal complexes, their stability and change of electronic and structural characteristics.
For complex Hpca presented in the second chapter we found that all the complex 18- MVE, in The C2 and Ci symmetries give structures iso-energy, regardless of the method used, the decrease and the increase and decrease of dihedral angle for reduced and oxidized species for each metal category, calculated bond lengths are close disponobles to those for experimental values and the MO distances (H2O) calculated are longer than those of MO
(Hapca) and the loss of two water molecules to the species [Co] - and [Ni] neutral.
In the third chapter, the metal retains its shape regardless of the nature and position of ligand surrounding them. Calculated bond lengths have a small gap of experimental. OM of Diagrams are a layer-closed configuration with small large energy differences by type of metal coordinated look to de-hydro -semicarbazone that behaves as a bidentate ligand coordinated by the deprotonated phenolic oxygen and oxygen carboxylic group acétyle.Pour
the electronic transitions observed and theoretical diagrams tires are MLCT character for the complex [1] - while are MLCT , ILCT types for [2] and the type MMCT for [3] complex.
In the case of the study devoted to complexes fourth chapter, we have shown that the complex geometry of stability of Cu (II) and related and depends heavily on the nature of these ligands and can vary significantly depending on the nature of directly bonded atoms the resort center, we found that the ligand with azide N3- and the substituent (OH) stabilizes the complex, in our case the complex [3] and [3] * are more stable that in accordance with the
principle of maximum hardness which establishes that the hardness (HOMO-LUMO gap) is maximal for the isomer most stable and that the generated character and degenerate copper coordinating these ligands.
Diplôme : Doctorat en sciences En ligne : ../theses/chimie/BEN6955.pdf Format de la ressource électronique : Permalink : https://bu.umc.edu.dz/md/index.php?lvl=notice_display&id=10332 Exemplaires
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Titre : Préparation, caractérisation et application des complexes à base d’hétérocycles azotés. : Dérivés d'imidazole et de Benzimidazole Type de document : texte imprimé Auteurs : Mehdi Bouchouit, Auteur ; Sofiane Bouacida, Directeur de thèse Editeur : جامعة الإخوة منتوري قسنطينة Année de publication : 2017 Importance : 180 f. Format : 30 cm. Note générale : 2 copies imprimées disponibles
Langues : Français (fre) Tags : Complexes de coordination Benzimidazole Imidazole Inhibiteur de corrosion Etude
électrochimique Activité antimicrobienne Structure électronique Complexes Corrosion inhibitors Electrochemical technique Antimicrobial activity Electronic structure ???? ?????? ???????? ??????????? ?????? ?????? ?????? ?????????????? ?????? ?????????? ?????? ???????????Index. décimale : 540 Chimie et sciences connexes Résumé : The aim of this work was the preparation and characterization of new heterocyclic nitrogen donor ligands derived from imidazole and benzimidazole and their coordination compounds 3dn in order to evaluate their corrosion inhibition efficiency and their antimicrobial activity.
The ligands ((1 H-benzo[d]imidazol-2-yl)methyl)sulfane (bbms), 2-((1Hbenzo[d]imidazol-2-ylthio))-1H- benzo[d]imidazole (btmb), 1-benzyl-2-methyl-1H-imidazole (bmi), 2-((benzo[d]thiazol-2-ylthio)methyl)-1H-benzo[d]imidazole (btmbt) react with cobalt(II)chloride, zinc(II)chloride and mercury(II)chloride to give various complexes. The
structures of the ligands and the corresponding complexes were determined by IR, UV-vis, 1H
NMR, 13C NMR, elemental analysis and X-ray diffraction.
The structural characterization revealed the tetrahedral environment of the complexes
and the stability of the crystalline structure by hydrogen bonds and π-π interactions.
Theoretical calculations for some complexes were carried out in order to understand the
geometry and the electronic structure of some compounds.
The anticorrosive properties of some prepared compounds on steel in (0.5M) H2SO4
medium were studied. In other hand, their antimicrobial properties were tested against four
microbial strains: Pseudomonas syringae, Staphylococcus aureus, Klebsiella pneumonia et
Pichia caribbica.
Diplôme : Doctorat En ligne : ../theses/chimie/BOU7134.pdf Format de la ressource électronique : Permalink : https://bu.umc.edu.dz/md/index.php?lvl=notice_display&id=10468 Préparation, caractérisation et application des complexes à base d’hétérocycles azotés. : Dérivés d'imidazole et de Benzimidazole [texte imprimé] / Mehdi Bouchouit, Auteur ; Sofiane Bouacida, Directeur de thèse . - [S.l.] : جامعة الإخوة منتوري قسنطينة, 2017 . - 180 f. ; 30 cm.
2 copies imprimées disponibles
Langues : Français (fre)
Tags : Complexes de coordination Benzimidazole Imidazole Inhibiteur de corrosion Etude
électrochimique Activité antimicrobienne Structure électronique Complexes Corrosion inhibitors Electrochemical technique Antimicrobial activity Electronic structure ???? ?????? ???????? ??????????? ?????? ?????? ?????? ?????????????? ?????? ?????????? ?????? ???????????Index. décimale : 540 Chimie et sciences connexes Résumé : The aim of this work was the preparation and characterization of new heterocyclic nitrogen donor ligands derived from imidazole and benzimidazole and their coordination compounds 3dn in order to evaluate their corrosion inhibition efficiency and their antimicrobial activity.
The ligands ((1 H-benzo[d]imidazol-2-yl)methyl)sulfane (bbms), 2-((1Hbenzo[d]imidazol-2-ylthio))-1H- benzo[d]imidazole (btmb), 1-benzyl-2-methyl-1H-imidazole (bmi), 2-((benzo[d]thiazol-2-ylthio)methyl)-1H-benzo[d]imidazole (btmbt) react with cobalt(II)chloride, zinc(II)chloride and mercury(II)chloride to give various complexes. The
structures of the ligands and the corresponding complexes were determined by IR, UV-vis, 1H
NMR, 13C NMR, elemental analysis and X-ray diffraction.
The structural characterization revealed the tetrahedral environment of the complexes
and the stability of the crystalline structure by hydrogen bonds and π-π interactions.
Theoretical calculations for some complexes were carried out in order to understand the
geometry and the electronic structure of some compounds.
The anticorrosive properties of some prepared compounds on steel in (0.5M) H2SO4
medium were studied. In other hand, their antimicrobial properties were tested against four
microbial strains: Pseudomonas syringae, Staphylococcus aureus, Klebsiella pneumonia et
Pichia caribbica.
Diplôme : Doctorat En ligne : ../theses/chimie/BOU7134.pdf Format de la ressource électronique : Permalink : https://bu.umc.edu.dz/md/index.php?lvl=notice_display&id=10468 Exemplaires
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Titre : Etude du mode de liaison et de la dynamique en solution de complexes binucléaires dissymétriques du pentalène. Type de document : texte imprimé Auteurs : Housny Maddi, Auteur ; Saida Bendjaballah, Directeur de thèse Editeur : constantine [Algérie] : Université Constantine 1 Année de publication : 2014 Importance : 70 f. Format : 30 cm. Note générale : 2 copies imprimées disponibles Langues : Français (fre) Tags : fonctionnelle de la densité Orbitale Moléculaire structure électronique density functional Molecular orbital electronic structure ???? ??????? ????? ??????? ?????? ??????????? Index. décimale : 540 Chimie et sciences connexes Résumé : The work described in this brief report a structural study by DFT hypothetical complex 36 valence éléctrons of the type [M2{CO}5](pentalène) ( M = Co and Rh ) with two different grafts M(CO)3 and M(CO)2 where in two metal atoms are linked to pentalèneque ligand. This theoretical study shows the modes of coordination pentalène thus varying a M-M connection is preferd to M-pentalène bond, as a structure having a carbonyl ponteur. Diplôme : Magistère En ligne : ../theses/chimie/MAD6474.pdf Format de la ressource électronique : Permalink : https://bu.umc.edu.dz/md/index.php?lvl=notice_display&id=9515 Etude du mode de liaison et de la dynamique en solution de complexes binucléaires dissymétriques du pentalène. [texte imprimé] / Housny Maddi, Auteur ; Saida Bendjaballah, Directeur de thèse . - constantine (Route ain el bey, Algérie) : Université Constantine 1, 2014 . - 70 f. ; 30 cm.
2 copies imprimées disponibles
Langues : Français (fre)
Tags : fonctionnelle de la densité Orbitale Moléculaire structure électronique density functional Molecular orbital electronic structure ???? ??????? ????? ??????? ?????? ??????????? Index. décimale : 540 Chimie et sciences connexes Résumé : The work described in this brief report a structural study by DFT hypothetical complex 36 valence éléctrons of the type [M2{CO}5](pentalène) ( M = Co and Rh ) with two different grafts M(CO)3 and M(CO)2 where in two metal atoms are linked to pentalèneque ligand. This theoretical study shows the modes of coordination pentalène thus varying a M-M connection is preferd to M-pentalène bond, as a structure having a carbonyl ponteur. Diplôme : Magistère En ligne : ../theses/chimie/MAD6474.pdf Format de la ressource électronique : Permalink : https://bu.umc.edu.dz/md/index.php?lvl=notice_display&id=9515 Exemplaires
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