Conformation moléculaire, structure cristalline, Spectroscopie, des produits polycycliques benzéniques organoséléniés / Hazem Bouraoui  

Public ISBD 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

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Conformation, structure et spectroscopie du (4,4'-diacetyl) diphenylselenium (C 16 H14O2Se) / Hazem Bouraoui  

Public ISBD 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 Physique Tags : 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 : pdf 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 Physique Tags : 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 : pdf Permalink : index.php?lvl=notice_display&id=3482

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