Synthesis, modeling of the structure and kinetic study of the thermal decomposition of La(III) and Nd(III) complexes with 3-hydroxypicolinic acid

Abstract Synthesis, spectroscopic studies, prediction of the structure and thermal decomposition of the La(3-OHpic)3 · 3H2O and Nd(3-OHpic)3 · 3H2O (3-OHpic = 3-hydroxypicolinic acid) complexes are described. Elemental analysis and the IR vibrational data are consistent with the complex formulae. The absorption spectra in ethanol of the La(3-OHpic)3 · 3H2O and Nd(3-OHpic)3 · 3H2O show maximum absorptions at 214 and 211 nm, respectively, which are shifted to 225 nm in the free ligand. The ab initio method RHF/STO-3G/ECP(MWB52) was used to optimize the geometry and the INDO/S-CI model for calculating the electronic spectra of these complexes. A good agreement between theoretical and experimental UV absorption spectra has been obtained. The thermal decomposition was studied by non-isothermal thermogravimetry. Thermal decomposition reactions of the complexes La(3-OHpic)3 · 3H2O and Nd(3-OHpic)3 · 3H2O are best described by R2 and R3 kinetic models.