Arratia Pérez, RamiroCantero López, Plinio de los Santos Plinio de los Santos.Facultad de Ciencias Exactas.2022-07-142022-07-142017https://repositorio.unab.cl/xmlui/handle/ria/23235Tesis (Docotor Fisicoquímica Molecular)In the recent decades, the synthesis and the theoretical study of new compounds containing Lanthanide and Actinide ions have become in a very interesting topic of research. Ali this due to the potential use ofthis systems as materials for biological immunoassays, lasers, cathode ray tubes, lighting systems, electroluminescent devices, sensors, dosimeters, imaging agents, display applications, decoration purposes and light-emitting diodes (LEDs). These unique spectroscopic properties are attributed to the characteristic f-f transitions in their inner ( 4f/5f) shell, which is shielded from the influence of the environment by the outer (5s,5p/6d,7s) shells. These transitions are Laporte-forbidden with low absorption coefficient, which makes the direct excitation of the Ln/ An ion inefficient. For this purpose, over the years have been preved that the complexation by certain organic and organometallic ligands favored and enhances the luminescence intensity ofthese ions (Antenna effect), due to the ligand absorb highly efficiently the light in the ultraviolet region and transfers energy from its excited level to the resonant level of the Ln/An center (charge/energy transfer process), which can ernit light or decay non­radiatively. In this context, this doctoral thesis entitled: "Relativistic Study of the Luminescent Properties in Systems Containing Lanthanide Ions and Actinide" we study the Antenna effect and the electronic structure of the Ln/An systems using quantum chemical relativistic methods (relativistic density functional). In a first step, we investigated heterobimetallic systems of Actinide and transition metals unsupported by bridging ligands. Our aim was to research the role of the [CpM(C0)2r (M= Fe, Ru, Os) chromophore in the optical properties of the [Cp2ThMCp(C0)2]+ complexes. In the next stage, was shown the possibility of tuning the molecular antenna effect in these molecules by means of structural modifications in the peripheral ligands. Finally, were synthesized new luminescent Eu(III) complexes, based on dypiridophenazine (dppz) derivatives ligands. Apart from the Relativistic DFT, these compounds were also theoretically studied by means of ab initio methods that allows excited states in Lanthanide complexes to be analyzed, and energy transfer pathways from the antenna to Lanthanide ion.enLuminiscencia.Iones.Tesis