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

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.