Excited state calculations of Europium(III) complexes

摘要: Abstract A new theoretical methodology developed to guide the design of light-conversion molecular devices is applied complex tris(3-aminopyrazine-2-carboxylate)(1,10-phenanthroline) Eu(III), and results are compared experimental data obtained in our laboratory. The calculations have shown that there two triplet states at 363 377 nm localized on 1,10-phenanthroline, which quasi-resonant with 5G6 (374 nm) 5L6 (395 energy levels Eu(III) ion, respectively. 3-aminopyrazine-2-carboxylate anion ligands a richer level structure, namely, three singlet (344, 323 their corresponding (498, 509 530 nm), near-resonant 5D4 5D0 levels, These ligand metal ion were used dipole–dipole dipole-2l-pole models for transfer rate calculations. Thus, high quantum yield observed this (28% DMSO solution) seems be due calculated from these several levels.