Author(s): Tenorio, Katia Veronica ; 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
Date: 2019
Persistent ID: http://hdl.handle.net/11449/184903
Origin: Oasisbr
Subject(s): Complex; Thermal analysis; Powder diffraction state-of-art; Polymeric structure; Theoretical calculation; Rare earths
Made available in DSpace on 2019-10-04T12:31:01Z (GMT). No. of bitstreams: 0 Previous issue date: 2018-10-01
Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
FUNDECT
Federal University of Grande Dourados
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.
Fed Univ Grande Dourados, CP 364, BR-79804970 Dourados, MS, Brazil
State Univ Sao Paulo, Inst Chem, BR-14801970 Araraquara, SP, Brazil
Univ Fed Mato Grosso do Sul, Chem Inst, BR-79074460 Campo Grande, MS, Brazil
State Univ Sao Paulo, Chem Dept, BR-17033360 Bauru, SP, Brazil
Univ Fed Juiz de Fora, BR-36036330 Juiz De Fora, MG, Brazil
State Univ Sao Paulo, Inst Chem, BR-14801970 Araraquara, SP, Brazil
State Univ Sao Paulo, Chem Dept, BR-17033360 Bauru, SP, Brazil
CNPq: 474259/2013-7
FUNDECT: 23/200.632/2014
