Análise comparativa da aproximação da carga pontual para íons lantanídeos (III) na modelagem pelo método DFT de estados excitados de ligantes em complexos

• Autor(a) principal: SILVA, Rodrigo César Barroncas
• Data de Publicação: 2019
• Tipo de documento: Dissertação
• Idioma: por
• Título da fonte: Biblioteca Digital de Teses e Dissertações da UFRPE
• Texto Completo: http://www.tede2.ufrpe.br:8080/tede2/handle/tede2/7914
• topic: Íon lantanídeo; Carga pontual; Método DFT; CIENCIAS EXATAS E DA TERRA::QUIMICA

The objective of this work was to evaluate the performance of the point-charge for lanthanide(III) ions in the DFT modeling of excited states of ligands in some complexes, especially with beta-diketonate-type ligands. For this, TD-DFT calculations were performed via TDA for the excited states varying some parameters: point-charge (between +3.0 and +4.0), the basis functions (STO-3G, 6-31G, 6-31G, 6-31G(d)) and functional (B3LYP and PBE0). The results obtained were compared with the literature (International Journal of Quantum Chemistry, v. 90, pp. 924-932, 2002) and it was observed that the applied methodology presented divergent results than expected in the systematic shift of the spectral bands towards the increasing of point-charge value. Despite this, there are spectral formats consistent with experimental data. It was noticed the good behavior of the point-charge model relationed to the energies of the orbitals and the greater distortion that a high point-charge value causes in the composition of the orbitals.