Banca de QUALIFICAÇÃO: SARAH EMANUELLE PEREIRA DA SILVA

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
STUDENT : SARAH EMANUELLE PEREIRA DA SILVA
DATE: 21/11/2022
LOCAL: Programa de Pós-Graduação em Ciência de Materiais
TITLE:
KEY WORDS:

Lanthanide, charge transfer states, luminescent properties, modeling.

PAGES: 52
BIG AREA: Outra
AREA: Multidisciplinar
SUMMARY:

Complexes with lanthanide ions have spectroscopic and photophysical properties due to 4f-4f transitions that are unique and unusual compared to complexes with transition metals and organic chromophores. Due to the 4f electrons being shielded from interactions with the environment around the ion (e.g., ligands) by the filled 5s and 5p sublevels, the emission and absorption spectra consist of narrow bands and the 4f-4f transitions have atomic characteristics (practically isolated ion). Therefore, as 4f-4f transitions are specifically prohibited by Laporte parity, as are d-d transitions but different complex octahedrons with transition metals, the vibronic coupling is negligible for relaxing Laporte's rule due to the shielding of the 4f electrons. Thus, in the case of lanthanide complexes,the selection rules and intensities of the 4f-4f transitions require specific theoretical foundation, the Judd-Offelt theory is successful in explaining and quantifying 4f-4f transitions. On the other hand, the charge transfer bands (CTs) are wide and intense, when compared to the 4f-4f transitions, considering that they involve ligand states and are allowed by Laporte's rule, depending, therefore, strongly on the nature of the ligands. Therefore, in addition to the relevance in the photophysics and luminescent properties of complexes with lanthanide ions, the CTs bands can provide information about the interactions of the ion with the ligands. In this study, a literature review was carried out on the theoretical/computational and experimental determination of charge transfer states in complexes with lanthanide ions. It was aimed at the main experimental techniques used in the determination of CTs states and general characteristics of the theory and modeling of charge transfer states involving lanthanides, with emphasis on density functional theory (DFT) and density functional theory methods with interval separation, with emphasis on the connection with quantities calculated with quantum chemistry methods.

COMMITTEE MEMBERS:
Externo ao Programa - 1130815 - ANTONIO CARLOS PAVAO - nullExterno à Instituição - LEONIS LOURENÇO DA LUZ - UFPE
Presidente - 1354207 - SEVERINO ALVES JUNIOR