Synthesis, characterization, crystal structure and DFT calculations of dysprosiumIII - (E)-ethyl-4-(2-hydroxybenzylidene amino)benzoate

Abstract

The luminescent title complex with the formula [Dy(NO3)3L3(H2O)].C2H5OH; C34H38DyN5O17 (L= ethyl (E)-4-((2-hydroxybenzylidene)amino)benzoate) (1) has been prepared and characterized by means of single-crystal X-ray diffraction, FTIR, UV–vis and PL. The Schiff-base ligands are in a zwitterionic form and coordinate through the phenolic oxygen only. The X-ray single-crystal structure of it is described, complex 1 crystallizes in the triclinic space group Pbca. The unit cell parameters are a = 13.7212(5) b = 17.7079(7) c = 31.1562(12) Å, α = 90, β = 90, γ = 90 °, V = 7570.1(5) Å3, Z = 8 completeness = 0.989, Θmax = 24.999, 20,193 reflections collected, 6599 independent reflections, R = 0.0355, wR2 = 0.0705, S = 1.008, parameters = 523, T = 118 K. The capped square antiprismatic arranged dysprosium ion coordination sphere includes three bidentate nitrate groups, two ligands L, that coordinate via their oxygen atoms, and one molecule of water. Furthermore, the chemical structure of complex 1 has been optimized using the PBE-D3BJ/def2-SVP level of theory where ethanol is included as an implicit solvent to mimic the experimental environment. Finally, the complex 1 poses as a potential candidate for light emitting material as it luminous brilliantly in the visible region.