| Affiliation: | 1. Federal University of Grande Dourados, CP 364, 79.804-970, Dourados, MS, Brazil;2. Institute of Chemistry, State University of São Paulo, 14.801-970, Araraquara, SP, Brazil;3. Chemistry Institute, Federal University of Mato Grosso do Sul, 79074-460, Campo Grande, MS, Brazil;4. Chemistry Department, State University of São Paulo, 17033-360, Bauru, SP, Brazil;5. Federal University of Juiz de Fora, 36036-330, Juiz de Fora, MG, Brazil |
| Abstract: | 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 N2 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 P21/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. |
