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Auteur A. Boudjada |
Documents disponibles écrits par cet auteur (9)
Affiner la recherche Interroger des sources externesConformation , structure cristalline et spectroscopie du diiodochloromesithylene(DICM) / Younes Brahimi
Titre : Conformation , structure cristalline et spectroscopie du diiodochloromesithylene(DICM) Type de document : texte imprimé Auteurs : Younes Brahimi, Auteur ; A. Boudjada, Directeur de thèse Editeur : constantine [Algérie] : Université Constantine 1 Année de publication : 2014 Importance : 78 f. Format : 30 cm. Note générale : 2 copies imprimées disponibles
Langues : Français (fre) Catégories : Français - Anglais
PhysiqueTags : Gristallographie PDF Pro EvaluationDiffraction des rayons X DFT crystal structure DICM X-ray diffraction DFT Pr البنیة البلوریة انع ارج الأشعة السینیة نظریة وظیفیة
الكثافةIndex. décimale : 530 Physique Résumé : This work is a part of study of the crystal structure by experimental (X-rays diffraction method) and calculated molecular conformation (DFT density functional theory) of an organic and aromatic compound diiodochloromesithylene (DICM).
The crystalline structure of this product has been determinate at 293K as a triclinic P-1 with two molecules per unit cell.
Thermal effect is very significant for methyl group compared to the other atoms of the molecule.
Of the two conformations Cs predicted by the calculations of quantum mechanics, the shape which gives results very close to those obtained from the experiment is the conformation obtained from B3LYP functional and the base LanI2DZ
Diplôme : Magistère En ligne : ../theses/physique/BRA6736.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=9887 Conformation , structure cristalline et spectroscopie du diiodochloromesithylene(DICM) [texte imprimé] / Younes Brahimi, Auteur ; A. Boudjada, Directeur de thèse . - constantine [Algérie] : Université Constantine 1, 2014 . - 78 f. ; 30 cm.
2 copies imprimées disponibles
Langues : Français (fre)
Catégories : Français - Anglais
PhysiqueTags : Gristallographie PDF Pro EvaluationDiffraction des rayons X DFT crystal structure DICM X-ray diffraction DFT Pr البنیة البلوریة انع ارج الأشعة السینیة نظریة وظیفیة
الكثافةIndex. décimale : 530 Physique Résumé : This work is a part of study of the crystal structure by experimental (X-rays diffraction method) and calculated molecular conformation (DFT density functional theory) of an organic and aromatic compound diiodochloromesithylene (DICM).
The crystalline structure of this product has been determinate at 293K as a triclinic P-1 with two molecules per unit cell.
Thermal effect is very significant for methyl group compared to the other atoms of the molecule.
Of the two conformations Cs predicted by the calculations of quantum mechanics, the shape which gives results very close to those obtained from the experiment is the conformation obtained from B3LYP functional and the base LanI2DZ
Diplôme : Magistère En ligne : ../theses/physique/BRA6736.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=9887 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité BRA/6736 BRA/6736 Thèse Bibliothèque principale Thèses Disponible
Titre : Conformation, structure et spectroscopie du (4,4'-diacetyl) diphenylselenium (C 16 H14O2Se) Type de document : texte imprimé Auteurs : Hazem Bouraoui, Auteur ; A. Boudjada, Directeur de thèse Editeur : Constantine : Université Mentouri Constantine Année de publication : 2009 Importance : 131 f. Format : 30 cm. 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
PhysiqueTags : Cristallographie ( 4,4'-diacetyl ) rayons X X-ray diffraction quantum mechanics DFT IR spectroscopy نظرية دالية الكثافة الكمياء الكوانتية الاشعة تحت الحمراء ديبرومونتروتوليان Index. décimale : 530 Physique Résumé : In this work it is presented in a continuation of work undertaken in our laboratory on poly benzenes substituted by halogens and méthyles to determine their structures and more particularly the location of the protons of methyl group. The crystal structure of p, p'-diacétyldiphénylsélénium (C16 H14O2Se) was determined at room temperature by X-ray diffraction The crystal is monoclinic with space group P21 / a and Z = 4. The refinement of the molecule led to the program CRYSTALS revealed no disorder. The contact distances correspond to inter molecular interactions of van der Waals type. Entities A and B phenyl-acetyl although they are equivalent and symmetrical position relative to the central Se atom of p, p'- diacétyldiphénylsélénium are some differences in angles and link lengths of the crystalline structure. -We used the chain of programs GAUSSIAN03 based on two functional exchange-correlation B3LYP and MPW1PW91 and a sufficiently extended to products suitable for organic produce results very close to those obtained experimentally from the
diffraction of x-ray. -A good agreement in calculating angles crossover from quantum mechanics using the functional MPW1PW91 and bases 6-311G and LANL2DZ is found compared to experiment (0.78% [6-311G] and 0.72% [ LANL2DZ]). -The functional B3LYP and basis LANL2DZ compared to the experience also gave a good agreement of 0.80% in the calculation of angles liaison. -The molecular conformation of the dibromonitrotoluene molecule (C16H14O2 SE), was calculated by DFT method with the functional B3LYP, MPW1PW91 by the different bases Lanl2DZ, 6-311 respectively. -The agreement with experiment for link lengths using the functional MPW1PW91 is 4.3% [LANL2DZ] and 3.8% [6-311G]. -The allocation of different modes of vibration of the molecule is shown from the frequencies obtained experimentally and theoretical calculations some differences that can improve handling at low temperatures.Diplôme : Magistère En ligne : ../theses/physique/BOU5466.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=3482 Conformation, structure et spectroscopie du (4,4'-diacetyl) diphenylselenium (C 16 H14O2Se) [texte imprimé] / Hazem Bouraoui, Auteur ; A. Boudjada, Directeur de thèse . - Constantine : Université Mentouri Constantine, 2009 . - 131 f. ; 30 cm.
01 Disponible à la salle de recherche 02 Disponibles au magazin de la B.U.C. 01 CD
Langues : Français (fre)
Catégories : Français - Anglais
PhysiqueTags : Cristallographie ( 4,4'-diacetyl ) rayons X X-ray diffraction quantum mechanics DFT IR spectroscopy نظرية دالية الكثافة الكمياء الكوانتية الاشعة تحت الحمراء ديبرومونتروتوليان Index. décimale : 530 Physique Résumé : In this work it is presented in a continuation of work undertaken in our laboratory on poly benzenes substituted by halogens and méthyles to determine their structures and more particularly the location of the protons of methyl group. The crystal structure of p, p'-diacétyldiphénylsélénium (C16 H14O2Se) was determined at room temperature by X-ray diffraction The crystal is monoclinic with space group P21 / a and Z = 4. The refinement of the molecule led to the program CRYSTALS revealed no disorder. The contact distances correspond to inter molecular interactions of van der Waals type. Entities A and B phenyl-acetyl although they are equivalent and symmetrical position relative to the central Se atom of p, p'- diacétyldiphénylsélénium are some differences in angles and link lengths of the crystalline structure. -We used the chain of programs GAUSSIAN03 based on two functional exchange-correlation B3LYP and MPW1PW91 and a sufficiently extended to products suitable for organic produce results very close to those obtained experimentally from the
diffraction of x-ray. -A good agreement in calculating angles crossover from quantum mechanics using the functional MPW1PW91 and bases 6-311G and LANL2DZ is found compared to experiment (0.78% [6-311G] and 0.72% [ LANL2DZ]). -The functional B3LYP and basis LANL2DZ compared to the experience also gave a good agreement of 0.80% in the calculation of angles liaison. -The molecular conformation of the dibromonitrotoluene molecule (C16H14O2 SE), was calculated by DFT method with the functional B3LYP, MPW1PW91 by the different bases Lanl2DZ, 6-311 respectively. -The agreement with experiment for link lengths using the functional MPW1PW91 is 4.3% [LANL2DZ] and 3.8% [6-311G]. -The allocation of different modes of vibration of the molecule is shown from the frequencies obtained experimentally and theoretical calculations some differences that can improve handling at low temperatures.Diplôme : Magistère En ligne : ../theses/physique/BOU5466.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=3482 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité BOU/5466 BOU/5466 Thèse Bibliothèque principale Thèses Disponible
Titre : Etude de l'encombrement stérique des méthyles dans les produits aromatiques : dibromonitrotoluène (C7H5Br2NO2) Type de document : texte imprimé Auteurs : Mohamed Larbi Medjroubi ; Univ. de Constantine, Éditeur scientifique ; A. Boudjada, Directeur de thèse Année de publication : 2008 Importance : 129 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
PhysiqueTags : diffraction des rayons X Mécanique quantique DFT Dibromonitrotoluène Spectroscopie IR Index. décimale : 530 Physique En ligne : ../theses/physique/MED5060.pdf Permalink : index.php?lvl=notice_display&id=3457 Etude de l'encombrement stérique des méthyles dans les produits aromatiques : dibromonitrotoluène (C7H5Br2NO2) [texte imprimé] / Mohamed Larbi Medjroubi ; Univ. de Constantine, Éditeur scientifique ; A. Boudjada, Directeur de thèse . - 2008 . - 129 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
PhysiqueTags : diffraction des rayons X Mécanique quantique DFT Dibromonitrotoluène Spectroscopie IR Index. décimale : 530 Physique En ligne : ../theses/physique/MED5060.pdf Permalink : index.php?lvl=notice_display&id=3457 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité MED/5060 MED/5060 Thèse Bibliothèque principale Thèses Disponible
Titre : Etude structurale cristalline et spectroscopique des produits benzéniques méthylés et halogéno-méthylés : diaminomésitylène-dibrométhylaniline Type de document : texte imprimé Auteurs : Ouarda Brihi, Auteur ; A. Boudjada, Directeur de thèse Editeur : جامعة الإخوة منتوري قسنطينة Année de publication : 2017 Importance : 199 f. Format : 30 cm. Note générale : 2 copies imprimées disponibles
Langues : Français (fre) Catégories : Français - Anglais
PhysiqueTags : Crystalline structures The X-ray Diffraction Hirshfeld Surface DFT Optical Spectroscopy Internal Modes البنية البلورية سطوح هاردشفالد انعراج الأشعة السينية DFTأطياف الأشعة ما تحت الحمراء و رامان أنماط
Structure Cristalline Diffraction des rayons X Surface de Hirshfeld spectroscopie
optique modes internes الاهتزازات الامتصاص الأشعة الفوق البنفسجيةIndex. décimale : 530 Physique Résumé : Within the framework of this thesis, the main interest was to carry a structural and
spectroscopic study of the benzene products constituted from methyl and halogens and /or
amines diaminomesitylene C9H14N2 and the dibromomethylaniline C7H7Br2. The structure of
the diaminomesitylene. (DAM) was obtained from the diffraction of the X-ray on a
monocrystal at room temperature. This product crystallizes in the group space P21/c with four
molecules per cell. Dibromomethylaniline (DBMA) has been studied at relatively low
temperature 200k, and it has an orthorhombic structure P212121, Z=4. The stacking in the two
products is realized along the shortest axe crystallographic a. Hirschfield’s surface analysis is
generated through the Crystal Explorer program, providing information on the existing
interactions in the structure of both products and helping to view and understand its
crystalline stack. Hand in hand with the experimental investigation, we have made theoretical
calculations on the conformation of the isolated molecule using the DFT (density functional
theory) methods, which are well known by their precision. The energy of minimal formation
of the molecule obtained on the basis of theoretical calculations results in a molecular
conformation which is very close to that obtained by experiments. The optimization
calculations of molecular conformation using the chain of ADF program also led to results
that are very close to those obtained from the experiment, concerning the length and angles of
connection. The computation results starting from functional calculus B3LYP, (BP86) and
(TZP) revealed that the conformation of the DAM presents a symmetry Cs while that of
DBMA presents a C1 symmetry with a good agreement compared to the results of the X-ray
diffraction. The calculations confirm the flatness of the molecule obtained in experiments, as
we were able to attribute the majority of the frequencies. The experimental results, showed a
very good agreement with DFT calculations for the mode of vibration in and out of the plan
of these compounds. In the framework of the functional theory of time-dependent density
TDDFT, studies have been carried out to calculate the optical absorption in order to better
understand the excitation phenomenon, compared with the experiment.Diplôme : Doctorat en sciences En ligne : ../theses/physique/BRI7111.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=10490 Etude structurale cristalline et spectroscopique des produits benzéniques méthylés et halogéno-méthylés : diaminomésitylène-dibrométhylaniline [texte imprimé] / Ouarda Brihi, Auteur ; A. Boudjada, Directeur de thèse . - جامعة الإخوة منتوري قسنطينة, 2017 . - 199 f. ; 30 cm.
2 copies imprimées disponibles
Langues : Français (fre)
Catégories : Français - Anglais
PhysiqueTags : Crystalline structures The X-ray Diffraction Hirshfeld Surface DFT Optical Spectroscopy Internal Modes البنية البلورية سطوح هاردشفالد انعراج الأشعة السينية DFTأطياف الأشعة ما تحت الحمراء و رامان أنماط
Structure Cristalline Diffraction des rayons X Surface de Hirshfeld spectroscopie
optique modes internes الاهتزازات الامتصاص الأشعة الفوق البنفسجيةIndex. décimale : 530 Physique Résumé : Within the framework of this thesis, the main interest was to carry a structural and
spectroscopic study of the benzene products constituted from methyl and halogens and /or
amines diaminomesitylene C9H14N2 and the dibromomethylaniline C7H7Br2. The structure of
the diaminomesitylene. (DAM) was obtained from the diffraction of the X-ray on a
monocrystal at room temperature. This product crystallizes in the group space P21/c with four
molecules per cell. Dibromomethylaniline (DBMA) has been studied at relatively low
temperature 200k, and it has an orthorhombic structure P212121, Z=4. The stacking in the two
products is realized along the shortest axe crystallographic a. Hirschfield’s surface analysis is
generated through the Crystal Explorer program, providing information on the existing
interactions in the structure of both products and helping to view and understand its
crystalline stack. Hand in hand with the experimental investigation, we have made theoretical
calculations on the conformation of the isolated molecule using the DFT (density functional
theory) methods, which are well known by their precision. The energy of minimal formation
of the molecule obtained on the basis of theoretical calculations results in a molecular
conformation which is very close to that obtained by experiments. The optimization
calculations of molecular conformation using the chain of ADF program also led to results
that are very close to those obtained from the experiment, concerning the length and angles of
connection. The computation results starting from functional calculus B3LYP, (BP86) and
(TZP) revealed that the conformation of the DAM presents a symmetry Cs while that of
DBMA presents a C1 symmetry with a good agreement compared to the results of the X-ray
diffraction. The calculations confirm the flatness of the molecule obtained in experiments, as
we were able to attribute the majority of the frequencies. The experimental results, showed a
very good agreement with DFT calculations for the mode of vibration in and out of the plan
of these compounds. In the framework of the functional theory of time-dependent density
TDDFT, studies have been carried out to calculate the optical absorption in order to better
understand the excitation phenomenon, compared with the experiment.Diplôme : Doctorat en sciences En ligne : ../theses/physique/BRI7111.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=10490 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité BRI7111 BRI7111 Thèse Bibliothèque principale Thèses Disponible
Titre : Influence de la symétrie dans les molécules aromatiques sur la conformation des groupes méthyles et leurs propriétés spectroscopiques Type de document : texte imprimé Auteurs : Soumia Ghanemi, Auteur ; A. Boudjada, Directeur de thèse Editeur : Constantine : Université Mentouri Constantine Année de publication : 2013 Importance : 172 f. Format : 30 cm. Note générale : Doctorat en sciences
2 copies imprimées disponiblesLangues : Français (fre) Catégories : Français - Anglais
PhysiqueTags : Trihalogénomesitylènes Diffraction X désordre Diffusion Raman diffusion
inélastique des neutrons Théorie de la fonctionnelle de la densité (DFT)Index. décimale : 530 Physique Diplôme : Doctorat en sciences En ligne : ../theses/physique/GHA6377.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=6357 Influence de la symétrie dans les molécules aromatiques sur la conformation des groupes méthyles et leurs propriétés spectroscopiques [texte imprimé] / Soumia Ghanemi, Auteur ; A. Boudjada, Directeur de thèse . - Constantine : Université Mentouri Constantine, 2013 . - 172 f. ; 30 cm.
Doctorat en sciences
2 copies imprimées disponibles
Langues : Français (fre)
Catégories : Français - Anglais
PhysiqueTags : Trihalogénomesitylènes Diffraction X désordre Diffusion Raman diffusion
inélastique des neutrons Théorie de la fonctionnelle de la densité (DFT)Index. décimale : 530 Physique Diplôme : Doctorat en sciences En ligne : ../theses/physique/GHA6377.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=6357 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité GHA/6377 GHA/6377 Thèse Bibliothèque principale Thèses Disponible
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