Crystal structure and optical properties of novel (N(C2H5)4)[Nd(hfa)4(H2O)] tetrakis complex

Crystal and molecular structure of the novel tetrakis hexafluoroacetyloacetonate neodymium(III) single crystal, (N(C2H5)4)[Nd(hfa)4(H2O)] (hfa – hexafluoroacetylacetone), obtained by us, has been determined by X-ray diffractometry. The complex was characterized using IR spectroscopy and thermogravimetric analysis. An absorption spectrum of the single crystal was recorded and parameterized in terms of Judd–Ofelt intensity parameters Ωλ. The experimental values of Ωλ have been compared with those calculated based on the crystallographic data and taking into account the forced electric dipole and dynamic coupling mechanisms. Our study reveals a strong effect of hydrogen bonds, formed between the ligand’s ketone oxygens and the water molecule from the neighboring complex anion, on the polarisation of the chemical environment of Nd3+ ions as well as a high value of Ω2 intensity parameter. The molecular structure of the complex can be satisfactorily predicted by the SMLC/AM1 (sparkle model for the calculation of lanthanide complexes within Austin model 1) method.