| Titre : | Etude des propriétés structurales et spectroscopiques des complexes de platine(II) |
| Auteurs : | Djouama tadj eddine Djouama, Auteur ; Hanane Djouama, Directeur de thèse |
| Editeur : | Biskra [Algérie] : Faculté des Sciences Exactes et des Sciences de la Nature et de la Vie, Université Mohamed Khider, 2017 |
| ISBN/ISSN/EAN : | MCH/276 |
| Format : | 1VOL.(58p) / ill.couv.ill.en coul / 30cm |
| Langues: | Anglais |
| Langues originales: | Anglais |
| Mots-clés: | platinum, terpyridine, luminophore metal complexes. |
| Résumé : |
Through the theoretical study that has been done on the complex cyclometalated based on platinum metal [Pt(trpy)Ph+], which is included in luminophore metal complexes, we noticed that the change in the structure of the complex effects the length of bonds and angles between the atoms of the complex, especially the modification that has been done in the position 4 of the ligand terpyridine . Also, we noticed another important factor, it was the solvent (CH₃CN), which played a major role in influencing electronic transitions (HOMO , LUMO) . TDDFT calculations have been successfully performed to provide a more in-depth insight into the nature of the absorption bands of the platinum(II) terpyridine complexes.TDDFT calculations indicate that the intense low energy absorption band for the [1]-[4] complexes, that result from a HOMO→LUMO transition, characterized by being of MLCT nature |
| Sommaire : |
General introduction ………………………………………………………………………..1 References ……………………………………………………………………………….....4 Chapter I (Bibliographic study) 1. Introduction ………………………………………………………………………………...6 2. Generalities on Pt(II) complexes …………………………………………………………...6 3. Terpyridine Ligands…………………………………………………...…………………....7 4. [Pt(N^N^N)(Cl)]+ Complexes………………………………………………………………9 5. Introduction to Charge Transfer (CT) Processes in Transition Metal Complexes………...11 6. Radiative decay (fluorescence and phosphorescence)……………………………………..14 References………………………………………………………………………………….16 Chapter II (software and method) 1. Introduction …………………………………………………………………………….....21 2. An introduction to Density Functional Theory (DFT)…………………………………….21 2.1.The Solution of the Schrödinger Equation………………………………………..…...22 2.2.The Hohenburg-Kohn Theorems…………………………………………………...….23 2.3.The Local Density Approximation for Exc[r]……………………………………...….24 2.4.The Generalised Gradient Approximation ……………………………………..….….25 2.5.Hybrid Exchange Functionals…………………………………………………...…….25 3. Time-Dependent Density Functional Theory (TD-DFT)……………………………..…...26 4. Basis sets …………………………………………………………………………….…....26 5. Solvation models …………………………………………………………………….…....28 6. Gaussian (software)………………………………………………………………………..29 References…………………………………………………………………………………30 Chapter III (Theoretical Studies of the orbital and structural properties from Pt(4′-R-T)X+) 1. Introduction ……………………………………………………………………………..33 2. Computational methods …………………………………………….…………………..34 3. Quantitative study ……………………………………………………………………....34 3.1.Study of the structural properties ……………………………………………..….....34 3.2.Study of the orbital properties …………………………………………………........42 References.……………….………………………………………………………….......48 Chapter IV (Theoretical study of the optic properties from Pt(4′-R-T)X+) 1. Introduction ……………………………………………………………………………51 2. Computational details ....…………………………………………………………….....52 3. Results and discussion …………………………………………………………………52 3.1.Photophysical properties of complexes 1-4……………………………………...….52 3.2.Effect of the solvent ……………………………………………………………...…53 References………………………………………………………………………….…...54 Conclution ………………………………………………………………………….…..56 Appendix ………………………………………………………………………….……58 Abstract ………………………………………………………………………………...69 |
| Type de document : | Mémoire master |
Disponibilité (1)
| Cote | Support | Localisation | Statut |
|---|---|---|---|
| MCH/276 | Mémoire | bibliothèque sciences exactes | Consultable |
