Thermal analysis combined with X-ray diffraction/Rietveld method, FT-IR and UV-vis spectroscopy: Structural characterization of the lanthanum and cerium (III) polycrystalline complexes

摘要: Abstract In this work, structural, spectroscopical and thermal studies of lanthanum(III) cerium(III) complexes with the 3,5-dimethoxybenzoate (DMBz) monocarboxylate ligand were performed. The metal-ligand minimum stoichiometry polymeric arrangement respectively defined by TGA-DSC X-ray powder diffraction as [M(DMBz)3.n]x, wherein “M” represents lanthanides, “n” water molecules in lanthanum compound “x” basic unit repetition monoclinic polycrystalline system space group P21/c. products decomposition material also monitored TGA-DSC/FT-IR both air N2 atmospheres order to suggest mechanism. Theoretical calculations based experimental results performed assess coordination mode spectroscopic properties lanthanide involving a ligand. From theoretical it was possible generate FT-IR vibrational spectra relate level correspondence data inherent mode. HOMO/LUMO orbitals obtained TD-DFT calculations, main electronic transitions responsible for absorption emission bands determined.