Titre :	Conformation moléculaire, structure cristalline, Spectroscopie, des produits polycycliques benzéniques organoséléniés
Type de document :	texte imprimé
Auteurs :	Hazem Bouraoui, Auteur ; Ali Boudjada, Directeur de thèse
Editeur :	جامعة الإخوة منتوري قسنطينة
Année de publication :	2016
Importance :	223 f.
Format :	30 cm.
Note générale :	2 copies imprimées disponibles
Langues :	Français (fre)
Catégories :	Français - Anglais Physique
Tags :	Structure Cristalline  Diffraction des rayons X  DFT  spectroscopie IR  modes internes  Crystal Structure  X-ray diffraction  IR spectroscopy  internal modes  البنية البمورية  انعراج الأشعة السينية  أطياف الأشعة ما ححج الحمراء  أنماط الاهتزازات
Index. décimale :	530 Physique
Résumé :	This work ispartof a systematicstudy of the behaviorof the methyl group(CH3)and characterization of C-Se-C angle inbenzene, polycyclique, organoselenide compounds substituted with methyl and halogens and that exhibitlargesymmetry. In this case,we have determined the crystal structure of R-C14H8O2Se-R which are Bis(4-acetylphenyl)selenide, bis(4-chloroacetylphenyl) selenide with R=CH3 ,CH2Cl and C6H7Cl respectively and 2.4.5-trimethoxybenzaldehyde and3.5-dimethoxybenzaldehyde compounds using X-ray diffractionat room temperature (293 K). In parallel, we haveextensivelystudied the possibilities of GAUSSIAN03 program and calculations basedon density functional theory(DFT) to find precisely the like lymolecularconformationadopted by the isolatedBis(4- acetylphenyl)selenide, bis(4-chloroacetylphenyl) selenide, chalcone, 2.4.5- trimethoxybenzaldehyde et 3.5-dimethoxybenzaldehyde. DFTmethodcan also calculatethevibrational frequencies, IRintensities,Ramanactivities and thereforeto compare themwith experimental results. Calculationsbased on B3LYPandMPW1PW91functionals and( 6-311G, 6-31G, 6- 311G, 6-31G(d p) , 6-311G(d p) and Lanl2DZ) basis set giveconformationsof symmetryC1for Bis(4-acetylphenyl)selenide,2.4.5-trimethoxybenzaldehydeandbis(4-chloroacetylphenyl) selenideandsymmetrieCs for 3.5-dimethoxybenzaldehyde, with similar energies minimum. The assignment ofmodesgive a very good agreement betweencalculated and observed frequencies for in plane and out of plane vibration modes.
Diplôme :	Doctorat en sciences
En ligne :	../theses/physique/BOU6889.pdf
Format de la ressource électronique :	pdf
Permalink :	index.php?lvl=notice_display&id=10212

Conformation moléculaire, structure cristalline, Spectroscopie, des produits polycycliques benzéniques organoséléniés [texte imprimé] / Hazem Bouraoui, Auteur ; Ali Boudjada, Directeur de thèse . - جامعة الإخوة منتوري قسنطينة, 2016 . - 223 f. ; 30 cm.
2 copies imprimées disponibles

Langues : Français (fre)

Catégories :	Français - Anglais Physique
Tags :	Structure Cristalline  Diffraction des rayons X  DFT  spectroscopie IR  modes internes  Crystal Structure  X-ray diffraction  IR spectroscopy  internal modes  البنية البمورية  انعراج الأشعة السينية  أطياف الأشعة ما ححج الحمراء  أنماط الاهتزازات
Index. décimale :	530 Physique
Résumé :	This work ispartof a systematicstudy of the behaviorof the methyl group(CH3)and characterization of C-Se-C angle inbenzene, polycyclique, organoselenide compounds substituted with methyl and halogens and that exhibitlargesymmetry. In this case,we have determined the crystal structure of R-C14H8O2Se-R which are Bis(4-acetylphenyl)selenide, bis(4-chloroacetylphenyl) selenide with R=CH3 ,CH2Cl and C6H7Cl respectively and 2.4.5-trimethoxybenzaldehyde and3.5-dimethoxybenzaldehyde compounds using X-ray diffractionat room temperature (293 K). In parallel, we haveextensivelystudied the possibilities of GAUSSIAN03 program and calculations basedon density functional theory(DFT) to find precisely the like lymolecularconformationadopted by the isolatedBis(4- acetylphenyl)selenide, bis(4-chloroacetylphenyl) selenide, chalcone, 2.4.5- trimethoxybenzaldehyde et 3.5-dimethoxybenzaldehyde. DFTmethodcan also calculatethevibrational frequencies, IRintensities,Ramanactivities and thereforeto compare themwith experimental results. Calculationsbased on B3LYPandMPW1PW91functionals and( 6-311G, 6-31G, 6- 311G, 6-31G(d p) , 6-311G(d p) and Lanl2DZ) basis set giveconformationsof symmetryC1for Bis(4-acetylphenyl)selenide,2.4.5-trimethoxybenzaldehydeandbis(4-chloroacetylphenyl) selenideandsymmetrieCs for 3.5-dimethoxybenzaldehyde, with similar energies minimum. The assignment ofmodesgive a very good agreement betweencalculated and observed frequencies for in plane and out of plane vibration modes.
Diplôme :	Doctorat en sciences
En ligne :	../theses/physique/BOU6889.pdf
Format de la ressource électronique :	pdf
Permalink :	index.php?lvl=notice_display&id=10212