Dépôt institutionnel de l'universite Freres Mentouri Constantine 1

Synthèse et étude théorique par DFT et TD-DFT de nouveaux composés organiques.

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dc.contributor.author Bouchemella, Khadidja
dc.contributor.author Anak, Berkahem
dc.date.accessioned 2022-05-25T08:25:26Z
dc.date.available 2022-05-25T08:25:26Z
dc.date.issued 2019-05-02
dc.identifier.uri http://depot.umc.edu.dz/handle/123456789/8185
dc.description.abstract The work presented in this thesis concerns the experimental and the theoretical study of nitrogenous heterocyclic, particularly triazole compounds, where the electronic and spectroscopic properties with photochemical and photophysical characteristics have been studied. We are interested in the synthesis of new fluorescent scaffold and also of the synthesis of a new Schiff base compound DTE, The structure of all the compounds was determined by Xray diffraction, IR, UV and fluorescence. The theoretical study deals with the calculations, mainly made by means of the functional theory of the density DFT, and time-dependent (TDDFT), the calculations allowed to determine the electronic properties these methods showed their efficiency in the calculations of the molecular structuresreactivity indices, the dipole moment ,polarizability and vibration frequencies , the calculations of the TD-DFT are not to the simulated only the absorption bands of a UV-vis spectrum but also the emission spectrum or fluorescence properties between S1 → S0 of the three compounds that are assigned to the electronic transition between HOMO and LUMO. The DTE compound has a favourable energy level to the charge transfer and of the quality of «dye-senstitizer» and meets the primary endpoint of photosentitizer.
dc.language.iso fr
dc.publisher Université Frères Mentouri - Constantine 1
dc.subject Chimie:Chimie Théorique
dc.subject Echafaudages fluorescents
dc.subject base de Schiff
dc.subject Triazole
dc.subject DFT
dc.subject TD-DFT
dc.subject dye-senstitizer
dc.subject fluorescence
dc.subject UV-vis
dc.subject diffraction des rayons X
dc.subject Fluorescent scaffold
dc.subject Schiff base
dc.subject Triazol
dc.subject X-ray diffraction
dc.subject مركبات ضوئية
dc.subject قاعدة شيفة
dc.subject التريزول
dc.subject الكثافة الإلكترونية الوظيفية المتعلقة و الغير متعلقة بالزمن
dc.subject الخلايا الضوئية
dc.title Synthèse et étude théorique par DFT et TD-DFT de nouveaux composés organiques.
dc.type Thesis


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