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Auteur Lamine Hamdellou |
Documents disponibles écrits par cet auteur (3)
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Titre : Structure moléculaire et dynamique de vibration du 4-Bromo-Beta-dicyano-Styrène Type de document : texte imprimé Auteurs : Essahbi Bekkar, Auteur ; Lamine Hamdellou, Directeur de thèse Editeur : جامعة الإخوة منتوري قسنطينة Année de publication : 2015 Importance : 92 f. Langues : Français (fre) Catégories : Français - Anglais
PhysiqueTags : 4-bromo-β-dicyano-styrène structure cristalline diffraction des rayons X les
méthodes de la DFT spectroscopie Raman spectroscopie infrarouge modes de
vibration x-ray diffraction functional theory of density quantum chemistry infrared rays نظرية دالة الكثفة الكيمياء الكوانتية الأشعة تحت الحمراءIndex. décimale : 530 Physique Résumé : Styrene is the smallest system containing an unsaturated vinyl group bound to an aromatic ring, thus it can be considered as a model for understanding the interactions acting in these systems. In the last decades, a lot of efforts was devoted to determinate very accurately the molecular conformation and physical properties of styrene molecules. In fact, the planarity of these molecular systems and the magnitude of the internal barrier to rotation of the vinyl moiety has been a permanent subject of controversy. It is a crucial problem because the shape of the torsional potential function reflects simultaneously the interaction of the π electron systems and the steric hindrance between the hydrogens of the vinyl group and those of the phenyl ring. With the intention to more understand this problem, structural and dynamic molecular of 4-bromo-β-dicyano-styrene have been studied her.
The crystal structure of 4-bromo-β-dicyano-styrene was determined by X-rays diffraction on a single crystal. The molecule is planar and crystallizes in the P-1 space group. In the solid state, anti-ferroelectric molecules are linked into dimmers through dipolar and π-π interactions. The translated dimmers and linked via C–H…N interactions. In parallel, the molecular structure and vibrational spectrum of 4-bromo- β-dicyano-styrene we have been also investigated by DFT calculations combined with Infrared/Raman spectroscopies. The molecular geometry have been optimized at B3LYP level with the 6.311G** base. The predicted conformation is also planar.
Vibrational assignements of the fundamental modes have been corroborated by comparing predicted and experimental spectra.Diplôme : Magistère En ligne : ../theses/physique/BEK6870.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=10196 Structure moléculaire et dynamique de vibration du 4-Bromo-Beta-dicyano-Styrène [texte imprimé] / Essahbi Bekkar, Auteur ; Lamine Hamdellou, Directeur de thèse . - جامعة الإخوة منتوري قسنطينة, 2015 . - 92 f.
Langues : Français (fre)
Catégories : Français - Anglais
PhysiqueTags : 4-bromo-β-dicyano-styrène structure cristalline diffraction des rayons X les
méthodes de la DFT spectroscopie Raman spectroscopie infrarouge modes de
vibration x-ray diffraction functional theory of density quantum chemistry infrared rays نظرية دالة الكثفة الكيمياء الكوانتية الأشعة تحت الحمراءIndex. décimale : 530 Physique Résumé : Styrene is the smallest system containing an unsaturated vinyl group bound to an aromatic ring, thus it can be considered as a model for understanding the interactions acting in these systems. In the last decades, a lot of efforts was devoted to determinate very accurately the molecular conformation and physical properties of styrene molecules. In fact, the planarity of these molecular systems and the magnitude of the internal barrier to rotation of the vinyl moiety has been a permanent subject of controversy. It is a crucial problem because the shape of the torsional potential function reflects simultaneously the interaction of the π electron systems and the steric hindrance between the hydrogens of the vinyl group and those of the phenyl ring. With the intention to more understand this problem, structural and dynamic molecular of 4-bromo-β-dicyano-styrene have been studied her.
The crystal structure of 4-bromo-β-dicyano-styrene was determined by X-rays diffraction on a single crystal. The molecule is planar and crystallizes in the P-1 space group. In the solid state, anti-ferroelectric molecules are linked into dimmers through dipolar and π-π interactions. The translated dimmers and linked via C–H…N interactions. In parallel, the molecular structure and vibrational spectrum of 4-bromo- β-dicyano-styrene we have been also investigated by DFT calculations combined with Infrared/Raman spectroscopies. The molecular geometry have been optimized at B3LYP level with the 6.311G** base. The predicted conformation is also planar.
Vibrational assignements of the fundamental modes have been corroborated by comparing predicted and experimental spectra.Diplôme : Magistère En ligne : ../theses/physique/BEK6870.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=10196 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité BEK/6870 BEK/6870 Thèse Bibliothèque principale Thèses Disponible
Titre : Structures et propriétés spéctroscopiques de styrenes et benzenes polysubstitués Type de document : texte imprimé Auteurs : Lamine Hamdellou ; Univ. de Constantine, Éditeur scientifique ; J. Meinnel, Directeur de thèse Année de publication : 2007 Importance : 151 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 : Substitution Résonance magnétique nucléaire Styrènes Donneur Accepteur Méthèe Conjugaison moléculaire Effet stérique Diffraction des rayons X et des beutrons Théorie de la fonctionnelle de la densité Index. décimale : 530 Physique En ligne : ../theses/physique/HAM4899.pdf Permalink : index.php?lvl=notice_display&id=3538 Structures et propriétés spéctroscopiques de styrenes et benzenes polysubstitués [texte imprimé] / Lamine Hamdellou ; Univ. de Constantine, Éditeur scientifique ; J. Meinnel, Directeur de thèse . - 2007 . - 151 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 : Substitution Résonance magnétique nucléaire Styrènes Donneur Accepteur Méthèe Conjugaison moléculaire Effet stérique Diffraction des rayons X et des beutrons Théorie de la fonctionnelle de la densité Index. décimale : 530 Physique En ligne : ../theses/physique/HAM4899.pdf Permalink : index.php?lvl=notice_display&id=3538 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité HAM/4899 HAM/4899 Thèse Bibliothèque principale Thèses Disponible
Titre : α???-methyle -β -dicyaαnostyrene structure : dynamique moléculaire. Type de document : texte imprimé Auteurs : Adel Guffef, Auteur ; Lamine Hamdellou, Directeur de thèse Editeur : constantine [Algérie] : Université Constantine 1 Année de publication : 2014 Importance : 91 f. Format : 30 cm. Note générale : 2 copies imprimées disponibles
Langues : Français (fre) Catégories : Français - Anglais
PhysiqueTags : Styrènes Substitution Donneur Accepteur Méthyle Conjugaison moléculaire Effet stérique Diffraction des rayons X et des neutrons Théorie de la fonctionnelle de la densité styrenes Donor Acceptor Methyl molecular Conjugation Steric effect X-ray diffraction Density Functional Theory الستایرین استبدال مجموعة اخذة مجموعة مانحة المیثیل الإقتران الجزیئي
تأثیر الفراغیة حیود الأشعة السینیة نظریة وظیفیة الكثافةIndex. décimale : 530 Physique Résumé : This work presents a continuation of study of the influence of substitution on the conformation of aromatic molecules.
The crystal structure of β?-methyl-α dicyanostyréne (C11H8N2) was determined at room temperature by X-ray diffraction The crystal is Orthorhombic with a space group P 21 21 21 and Z = 4. The refinements of the molecule led from the CRYSTALS program. We have shown for a styrene
substituted in position to the vinyl group that their structure is not flat and the predictions of the theoretical calculations by DFT are in agreement with the experimental results, we used the chain GAUSSIAN03 programs.
The first calculation on the fully released molecule leads to another isomer.In the case where the calculations are made with a constraint that requires the double bond C (α ) -C (?β) obtaining a conformation similar to that observed in the crystal but with a double bond this time equal to 1.370 Å .
the calculated length of this bond present in the worse agreement with experiment against other distances. These theoretical calculations predict the conformation of the molecule of -methyl-?- dicyanostyréne made clearly show the possibility of achieving several different solutions so that the solution that has the minimum training energy, ie most favorable, do not always correspond to the desired conformation.
IR spectroscopy theoretical calculations allowed the assignment of different modes of ibration
movements of the molecule.
Diplôme : Magistère En ligne : ../theses/physique/GUE6627.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=9754 α???-methyle -β -dicyaαnostyrene structure : dynamique moléculaire. [texte imprimé] / Adel Guffef, Auteur ; Lamine Hamdellou, Directeur de thèse . - constantine [Algérie] : Université Constantine 1, 2014 . - 91 f. ; 30 cm.
2 copies imprimées disponibles
Langues : Français (fre)
Catégories : Français - Anglais
PhysiqueTags : Styrènes Substitution Donneur Accepteur Méthyle Conjugaison moléculaire Effet stérique Diffraction des rayons X et des neutrons Théorie de la fonctionnelle de la densité styrenes Donor Acceptor Methyl molecular Conjugation Steric effect X-ray diffraction Density Functional Theory الستایرین استبدال مجموعة اخذة مجموعة مانحة المیثیل الإقتران الجزیئي
تأثیر الفراغیة حیود الأشعة السینیة نظریة وظیفیة الكثافةIndex. décimale : 530 Physique Résumé : This work presents a continuation of study of the influence of substitution on the conformation of aromatic molecules.
The crystal structure of β?-methyl-α dicyanostyréne (C11H8N2) was determined at room temperature by X-ray diffraction The crystal is Orthorhombic with a space group P 21 21 21 and Z = 4. The refinements of the molecule led from the CRYSTALS program. We have shown for a styrene
substituted in position to the vinyl group that their structure is not flat and the predictions of the theoretical calculations by DFT are in agreement with the experimental results, we used the chain GAUSSIAN03 programs.
The first calculation on the fully released molecule leads to another isomer.In the case where the calculations are made with a constraint that requires the double bond C (α ) -C (?β) obtaining a conformation similar to that observed in the crystal but with a double bond this time equal to 1.370 Å .
the calculated length of this bond present in the worse agreement with experiment against other distances. These theoretical calculations predict the conformation of the molecule of -methyl-?- dicyanostyréne made clearly show the possibility of achieving several different solutions so that the solution that has the minimum training energy, ie most favorable, do not always correspond to the desired conformation.
IR spectroscopy theoretical calculations allowed the assignment of different modes of ibration
movements of the molecule.
Diplôme : Magistère En ligne : ../theses/physique/GUE6627.pdf Format de la ressource électronique : Permalink : index.php?lvl=notice_display&id=9754 Exemplaires (1)
Code-barres Cote Support Localisation Section Disponibilité GUE/6627 GUE/6627 Thèse Bibliothèque principale Thèses Disponible Documents numériques
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