Synthesis and structure of a praseodymium (III) complex with carboxylate ligand: A thermal and spectroscopic study

• Autor(a) principal: Tenorio, Katia Veronica
• Data de Publicação: 2018
• Outros Autores: Teixeira, Jose Augusto [UNESP], Campos Pinto, Leandro Moreira de, Caires, Flavio Junior [UNESP], Treu-Filho, Oswaldo [UNESP], Santos, Fabio Alencar dos, Denck Colman, Tiago Andre, Cuin, Alexandre, Carvalho, Claudio Teodoro de
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Institucional da UNESP
• Texto Completo: http://dx.doi.org/10.1016/j.jre.2018.03.019; http://hdl.handle.net/11449/184903
• topic: Complex; Thermal analysis; Powder diffraction state-of-art; Polymeric structure; Theoretical calculation; Rare earths

One Pr(III) lanthanide ion complex was initially synthesized and characterized by TGA-DSC in air atmosphere, as well as characterized by CHN elemental analysis, defining the stoichiometric ratio as Pr(DMBz)(3). The gaseous products evolved during the thermal decomposition were also monitored in N-2 atmosphere employing TGA/FT-IR system. A crystal structure is obtained by state-of-the-art powder X-rays diffraction methods measured in conventional laboratory equipment and refined by the Rietveld method, which defined it as a monoclinic system of the space group P2(1)/c with a polymeric crystal structure, [Pr(DMBz)(3)](n). FT-IR theoretical spectrum and time-dependent density functional theory (TD-DFT) were calculated from TGA-DSC and crystalline system data. The experimental and theoretical FT-IR spectra present a high correlation degree when the main stretching bands are compared, while the energy transfer (HOMO - LUMO) in their neighborhoods suggests the main contributions of the light-emitting states. (C) 2018 Published by Elsevier B.V. on behalf of Chinese Society of Rare Earths.