Optical and magnetic properties of neodymium(III) six-coordinate complexes of 2,6-lutidine N-oxide derivatives

Two neodymium(III) six-coordinate complexes NdCl3(3-Br-4-CH3OC7H7NO)3 (Nd1) and Nd(C7H9NO)5(C4H8O2)(ClO4)3 (Nd2) have been synthesized and characterized. The FT-IR and FT-Raman data were acquired, and a complete vibrational assignment of the fundamental modes of the compounds was carried out. The frequencies calculated for the both ligands and scaled using the B3LYP approach with the 6-311G(2d,2p) basis set correspond very well to the experimental values. The XRD results, IR and Raman spectra were discussed in terms of a possible structure and composition of the studied compounds. The optical absorption and emission spectra were investigated at room temperature. The emission decay is mono exponential indicating that the energy transfer from the ligand occurs straight to the 4F3/2 level. The lifetime of this level is about 2.5 μs? A possibility of the energy transfer between the ligands under study and neodymium ions was considered. The calculations of the spin Hamiltonian parameters and EPR data simulation were performed using the electron paramagnetic resonance and nuclear magnetic resonance (EPR-NMR) program.