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Auteur Bachir Zouchoune |
Documents disponibles écrits par cet auteur (11)
Affiner la recherche Interroger des sources externesEtude du mode de coordination, de la structure électronique des complexes de métaux de transition aux ligands carbéniques et des complexes organométalliques apparentés. / Mokrane
Titre : Etude du mode de coordination, de la structure électronique des complexes de métaux de transition aux ligands carbéniques et des complexes organométalliques apparentés. Type de document : texte imprimé Auteurs : Mokrane, Auteur ; Bachir Zouchoune, Directeur de thèse Mention d'édition : 03/02/2022 Editeur : جامعة الإخوة منتوري قسنطينة Année de publication : 2022 Importance : 124 f. Format : 30 cm. Note générale : Doctorat 3éme CYCLE LMD.
1 copies imprimées disponibles
Langues : Français (fre) Catégories : Français - Anglais
ChimieTags : Chimie: Chimie théorique Fonctionnelle de la densité Structures électroniques fonctionnelle hybride fonctionnelle non hybride Functional Density Electronic Structures hybrid functional non-hybrid functional المجموعات الوظيفية غير الهجينة المجموعات الوظيفية الهجينة البنية الإلكترونية دالة الكثافة Index. décimale : 540 Chimie et sciences connexes Résumé :
The thesis subject deals from a theoretical point of view with the mode of coordination and the
electronic structure of transition metal complexes with carbenic ligands according to the nature
of the metal. Several coordination sites are possible giving rise to several isomers classified
between them according to their relative energies. The calculation method used is the density functional theory (DFT) for the whole series of complexes studied; using the two programs; ADF using the TZP base and GAUSSIEN 09 using the base 6-31 ++ G ** with the hybrid functional groups B3LYP, B3PW91 and non-hybrid BP86, PW91PW91. Visualizations and representations of molecular structures were made using the Molden, Gaussview and Molekel programs. The manuscript covers four parts. The first is an introduction to density functional theory (DFT). The 2nd and 3rd part study the molecular and electronic structure of carbene and metal complexes of the type : [M(CO)2Cl(NHC)] of which M: (M = V, Mn, Co, Re and Rh) and NHC: (NHC= C3N2, or N2H6C11O2) and the 4th part only talks about molecular structures of some copper complexes (Correlation study)
We have studied in all cases the different carbene-metal bonds, they have shown at the end that
they are stronger in the elements moderately rich in electrons like: (Re) than in the elements
rich in electrons like : (Cu) .Note de contenu : Annexes. Diplôme : Doctorat En ligne : ../theses/chimie/MOK7856.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=11845 Etude du mode de coordination, de la structure électronique des complexes de métaux de transition aux ligands carbéniques et des complexes organométalliques apparentés. [texte imprimé] / Mokrane, Auteur ; Bachir Zouchoune, Directeur de thèse . - 03/02/2022 . - جامعة الإخوة منتوري قسنطينة, 2022 . - 124 f. ; 30 cm.
Doctorat 3éme CYCLE LMD.
1 copies imprimées disponibles
Langues : Français (fre)
Catégories : Français - Anglais
ChimieTags : Chimie: Chimie théorique Fonctionnelle de la densité Structures électroniques fonctionnelle hybride fonctionnelle non hybride Functional Density Electronic Structures hybrid functional non-hybrid functional المجموعات الوظيفية غير الهجينة المجموعات الوظيفية الهجينة البنية الإلكترونية دالة الكثافة Index. décimale : 540 Chimie et sciences connexes Résumé :
The thesis subject deals from a theoretical point of view with the mode of coordination and the
electronic structure of transition metal complexes with carbenic ligands according to the nature
of the metal. Several coordination sites are possible giving rise to several isomers classified
between them according to their relative energies. The calculation method used is the density functional theory (DFT) for the whole series of complexes studied; using the two programs; ADF using the TZP base and GAUSSIEN 09 using the base 6-31 ++ G ** with the hybrid functional groups B3LYP, B3PW91 and non-hybrid BP86, PW91PW91. Visualizations and representations of molecular structures were made using the Molden, Gaussview and Molekel programs. The manuscript covers four parts. The first is an introduction to density functional theory (DFT). The 2nd and 3rd part study the molecular and electronic structure of carbene and metal complexes of the type : [M(CO)2Cl(NHC)] of which M: (M = V, Mn, Co, Re and Rh) and NHC: (NHC= C3N2, or N2H6C11O2) and the 4th part only talks about molecular structures of some copper complexes (Correlation study)
We have studied in all cases the different carbene-metal bonds, they have shown at the end that
they are stronger in the elements moderately rich in electrons like: (Re) than in the elements
rich in electrons like : (Cu) .Note de contenu : Annexes. Diplôme : Doctorat En ligne : ../theses/chimie/MOK7856.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=11845 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité MOK/7856 MOK/7856 Thèse Bibliothèque principale Thèses Disponible
Titre : Etude des propriétés électroniques et catalytiques de complexes poly-métalliques. Type de document : texte imprimé Auteurs : Naima Bouchakri, Auteur ; Bachir Zouchoune, Directeur de thèse Editeur : constantine [Algérie] : Université Constantine 1 Année de publication : 2014 Importance : 173 f. Format : 30 cm. Note générale : 2 copies imprimées disponibles
Langues : Français (fre) Catégories : Français - Anglais
ChimieTags : Benzoquinoleine DFT ligand complexes benzoquinoline بنزوكينولين السند المعقدات Index. décimale : 540 Chimie et sciences connexes Résumé :
The geometric parameters and electronic structures of a series of hypothetical compounds of general formula CpM(C13H9N) and (CO)3M(C13H9N) (M = first row transition metal, Cp = C5H5, and C13H9N = benzoquinoline ligand) are investigated by means of the density functional theory. The benzoquinoline ligand can bind to the metal through ɳ1 to ɳ6 coordination mode, in agreement with the electron count and the nature of the metal, showing its capability to adapt itself to the electronic demand of the metal as well as to the polycyclic aromatic hydrocarbons. In the investigated species, the most favored closed shell count is 18-electron except for the Ti and V models which are deficient open-shell 16- electron configuration. This study has shown the difference in coordination ability of this heteropolycyclic ligand: the coordination of the central C5N ring is less favored than the C6 rings, in agreement with the π electron density localization. Most of the investigated complexes are expected to exhibit a rich fluxional behavior. This flexibility favors the possibility for the existence of several isomers as well as their interconversion through haptotropic shifts.
We discussed in the second part, the electronic structure of benzoquinoline of general formula (L3M) 2 (C13H9N) (M = Ti, V, Mn, Cr, Fe, Co and Ni, L3 = (CO) 3 and Cp: C5H5 (C13H9N ligand benzoquinoline). The structures were studied with two syn and anti configurations. The bi-nuclear benzoquinoline complexation occurs on both cycles C6 or C6 cycles and C5N, the modes of coordination (ɳ2 and ɳ6) leading to syn and anti structures, respectively, and agree with the favored 18 electron configurations with a closed shell and 18-/16- EVM with a open shell. This study showed that communication depends on the binding with ligands and the nature of the metal centers and their oxidation state of the attached ligands.
The last chapter includes the study of species formation PtOs (CO) 4 (SnPh3) (PBut3) [μ-HC2 (H) Ph] from the insertion of an alkyne and the complex [IrRu (CO) 4 (.-C = C (H) R') (dppm) 2] [BF4] from an insertion of an alkene. One approaches the behavior of these species there also via structural variations on the ligands, the metal and the alkyne or the alkene, and finally, the reactivity of these substrates with different species or their precursors.Diplôme : Doctorat en sciences En ligne : ../theses/chimie/BOU6605.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=9718 Etude des propriétés électroniques et catalytiques de complexes poly-métalliques. [texte imprimé] / Naima Bouchakri, Auteur ; Bachir Zouchoune, Directeur de thèse . - constantine [Algérie] : Université Constantine 1, 2014 . - 173 f. ; 30 cm.
2 copies imprimées disponibles
Langues : Français (fre)
Catégories : Français - Anglais
ChimieTags : Benzoquinoleine DFT ligand complexes benzoquinoline بنزوكينولين السند المعقدات Index. décimale : 540 Chimie et sciences connexes Résumé :
The geometric parameters and electronic structures of a series of hypothetical compounds of general formula CpM(C13H9N) and (CO)3M(C13H9N) (M = first row transition metal, Cp = C5H5, and C13H9N = benzoquinoline ligand) are investigated by means of the density functional theory. The benzoquinoline ligand can bind to the metal through ɳ1 to ɳ6 coordination mode, in agreement with the electron count and the nature of the metal, showing its capability to adapt itself to the electronic demand of the metal as well as to the polycyclic aromatic hydrocarbons. In the investigated species, the most favored closed shell count is 18-electron except for the Ti and V models which are deficient open-shell 16- electron configuration. This study has shown the difference in coordination ability of this heteropolycyclic ligand: the coordination of the central C5N ring is less favored than the C6 rings, in agreement with the π electron density localization. Most of the investigated complexes are expected to exhibit a rich fluxional behavior. This flexibility favors the possibility for the existence of several isomers as well as their interconversion through haptotropic shifts.
We discussed in the second part, the electronic structure of benzoquinoline of general formula (L3M) 2 (C13H9N) (M = Ti, V, Mn, Cr, Fe, Co and Ni, L3 = (CO) 3 and Cp: C5H5 (C13H9N ligand benzoquinoline). The structures were studied with two syn and anti configurations. The bi-nuclear benzoquinoline complexation occurs on both cycles C6 or C6 cycles and C5N, the modes of coordination (ɳ2 and ɳ6) leading to syn and anti structures, respectively, and agree with the favored 18 electron configurations with a closed shell and 18-/16- EVM with a open shell. This study showed that communication depends on the binding with ligands and the nature of the metal centers and their oxidation state of the attached ligands.
The last chapter includes the study of species formation PtOs (CO) 4 (SnPh3) (PBut3) [μ-HC2 (H) Ph] from the insertion of an alkyne and the complex [IrRu (CO) 4 (.-C = C (H) R') (dppm) 2] [BF4] from an insertion of an alkene. One approaches the behavior of these species there also via structural variations on the ligands, the metal and the alkyne or the alkene, and finally, the reactivity of these substrates with different species or their precursors.Diplôme : Doctorat en sciences En ligne : ../theses/chimie/BOU6605.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=9718 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité BOU/6605 BOU/6605 Thèse Bibliothèque principale Thèses Disponible Documents numériques
texte intégreAdobe Acrobat PDF
Titre : Etude des propriétés électroniques et photochimiques des complexes de métaux de transition Type de document : texte imprimé Auteurs : Akila Tayeb-Benmachiche, Auteur ; Bachir Zouchoune, Directeur de thèse Editeur : Constantine : Université Mentouri Constantine Année de publication : 2012 Importance : 115 f. Format : 30 cm. Note générale : Doctorat en sciences
2 copies imprimées disponiblesLangues : Français (fre) Catégories : Français - Anglais
ChimieTags : des propriétés électroniques photochimiques complexes de métaux Index. décimale : 540 Chimie et sciences connexes Diplôme : Doctorat en sciences En ligne : ../theses/chimie/TAY6290.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=6275 Etude des propriétés électroniques et photochimiques des complexes de métaux de transition [texte imprimé] / Akila Tayeb-Benmachiche, Auteur ; Bachir Zouchoune, Directeur de thèse . - Constantine : Université Mentouri Constantine, 2012 . - 115 f. ; 30 cm.
Doctorat en sciences
2 copies imprimées disponibles
Langues : Français (fre)
Catégories : Français - Anglais
ChimieTags : des propriétés électroniques photochimiques complexes de métaux Index. décimale : 540 Chimie et sciences connexes Diplôme : Doctorat en sciences En ligne : ../theses/chimie/TAY6290.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=6275 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité TAY/6290 TAY/6290 Thèse Bibliothèque principale Thèses Disponible 
Titre : Etude des propriétés électroniques et structureles des clusters de métaux de transition Type de document : texte imprimé Auteurs : Saber Mustapha Zendaoui, Auteur ; Bachir Zouchoune, Directeur de thèse Editeur : constantine [Algérie] : Université Constantine 1 Année de publication : 2013 Importance : 132 f. Format : 30 cm. Note générale : 2 copies imprimées disponibles Langues : Français (fre) Catégories : Français - Anglais
ChimieTags : Fonctionnelle de la densité Orbitales moléculaires Structures électroniques Couche fermée Couche ouverte Functional Density Molecular orbitals Electronic Structures Closed shell Open shell دالة الكثافة المدارات الجزيئية الهياكل الالكترونية الطبقة المغلقة الطبقة المفتوحة Index. décimale : 540 Chimie et sciences connexes Résumé : The work presented in this thesis deals with the theoretical study of organometallic complexes with electronic and molecular structures of synthesized and interesting hypothetical bi-metallic and hetero-bimetallic complexes, the study of the relationship
between the electronic account, the coordination mode of bimetallic and hetero-bimetallic complexes of indenyl is electron rich. With different levels of theoretical calculations using the ADF software.
The manuscript is divided into four parts. The first is an introduction to the theory of density functional theory (DFT). The outline of this method of quantum chemistry are described and compared with those of ab initio Hartree-Fock.
We discussed in the second part, the electronic structure of phenazine of general formula (L3M) 2 (C12N2H8) (M = Mo and Mn L3 = (CO) 3 (PH3) 3 and Cp: = C12N2H8 ligand phenazine). The structures were studied with two syn and anti configurations. The bi-nuclear
phenazine complexation occurs on both cycles C6 or C6 cycles and C4N2, the modes of coordination ( and ( leading to syn and anti structures, respectively, and agree with the favored 34 electron configurations with a closed shell and open shell. This study
showed that communication depends on the binding with ligands and the nature of the metal centers and their oxidation state of the attached ligands.
The third and the fourth parts deal with the study of the indenyl ligand complexes. Systems of the general formula [M (indenyl)] 2٫ [(MCO)3][ M’(CO)3](Ind), [M(CO)3][M’(CO)2](Ind) et [(MCp)][( M’Cp)](Ind) for the transition metals, have subject to a theoretical analysis. As a result, the structural chemistry of this family is even richer than what is seen in the light of experimental data, with the coordination modes of the indenyl ranging from to . The chemistry of binuclear complexes, in turn, allows a large number
of electronic accounts, with or without metal-metal bond, in which the magnetic properties are often associated.Diplôme : Doctorat en sciences En ligne : ../theses/chimie/ZEN6421.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=9448 Etude des propriétés électroniques et structureles des clusters de métaux de transition [texte imprimé] / Saber Mustapha Zendaoui, Auteur ; Bachir Zouchoune, Directeur de thèse . - constantine [Algérie] : Université Constantine 1, 2013 . - 132 f. ; 30 cm.
2 copies imprimées disponibles
Langues : Français (fre)
Catégories : Français - Anglais
ChimieTags : Fonctionnelle de la densité Orbitales moléculaires Structures électroniques Couche fermée Couche ouverte Functional Density Molecular orbitals Electronic Structures Closed shell Open shell دالة الكثافة المدارات الجزيئية الهياكل الالكترونية الطبقة المغلقة الطبقة المفتوحة Index. décimale : 540 Chimie et sciences connexes Résumé : The work presented in this thesis deals with the theoretical study of organometallic complexes with electronic and molecular structures of synthesized and interesting hypothetical bi-metallic and hetero-bimetallic complexes, the study of the relationship
between the electronic account, the coordination mode of bimetallic and hetero-bimetallic complexes of indenyl is electron rich. With different levels of theoretical calculations using the ADF software.
The manuscript is divided into four parts. The first is an introduction to the theory of density functional theory (DFT). The outline of this method of quantum chemistry are described and compared with those of ab initio Hartree-Fock.
We discussed in the second part, the electronic structure of phenazine of general formula (L3M) 2 (C12N2H8) (M = Mo and Mn L3 = (CO) 3 (PH3) 3 and Cp: = C12N2H8 ligand phenazine). The structures were studied with two syn and anti configurations. The bi-nuclear
phenazine complexation occurs on both cycles C6 or C6 cycles and C4N2, the modes of coordination ( and ( leading to syn and anti structures, respectively, and agree with the favored 34 electron configurations with a closed shell and open shell. This study
showed that communication depends on the binding with ligands and the nature of the metal centers and their oxidation state of the attached ligands.
The third and the fourth parts deal with the study of the indenyl ligand complexes. Systems of the general formula [M (indenyl)] 2٫ [(MCO)3][ M’(CO)3](Ind), [M(CO)3][M’(CO)2](Ind) et [(MCp)][( M’Cp)](Ind) for the transition metals, have subject to a theoretical analysis. As a result, the structural chemistry of this family is even richer than what is seen in the light of experimental data, with the coordination modes of the indenyl ranging from to . The chemistry of binuclear complexes, in turn, allows a large number
of electronic accounts, with or without metal-metal bond, in which the magnetic properties are often associated.Diplôme : Doctorat en sciences En ligne : ../theses/chimie/ZEN6421.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=9448 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité ZEN/6421 ZEN/6421 Thèse Bibliothèque principale Thèses Disponible Documents numériques
texte intégraleAdobe Acrobat PDF
Titre : Etude de la structure électronique des composés Boranes Carboranes , Azaboranes et composés apparentés Type de document : texte imprimé Auteurs : Naima Bouchakri ; Univ. de Constantine, Éditeur scientifique ; Bachir Zouchoune, Directeur de thèse Année de publication : 2007 Importance : 147 f. Note générale : 01 Disponible à la salle de recherche 02 Disponibles au magazin de la B.U.C. 01 CD Langues : Français (fre) Catégories : Français - Anglais
ChimieTags : DFt Borane Carborane Azaborane Silaborane Phosphaborane B3LYP Fréquence de vibration Index. décimale : 540 Chimie et sciences connexes En ligne : ../theses/chimie/BOU4780.pdf Permalink : index.php?lvl=notice_display&id=3744 Etude de la structure électronique des composés Boranes Carboranes , Azaboranes et composés apparentés [texte imprimé] / Naima Bouchakri ; Univ. de Constantine, Éditeur scientifique ; Bachir Zouchoune, Directeur de thèse . - 2007 . - 147 f.
01 Disponible à la salle de recherche 02 Disponibles au magazin de la B.U.C. 01 CD
Langues : Français (fre)
Catégories : Français - Anglais
ChimieTags : DFt Borane Carborane Azaborane Silaborane Phosphaborane B3LYP Fréquence de vibration Index. décimale : 540 Chimie et sciences connexes En ligne : ../theses/chimie/BOU4780.pdf Permalink : index.php?lvl=notice_display&id=3744 Exemplaires (1)
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