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Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands

2015; Elsevier BV; Volume: 162; Linguagem: Inglês

10.1016/j.jlumin.2015.02.024

1872-7883

Pablo Martín‐Ramos, Pedro Silva, Pedro Chamorro‐Posada, Manuela Ramos Silva, Bruce F. Milne, Fernando Nogueira, Jesús Martín‐Gil,

Metal complexes synthesis and properties

A novel erbium(III) complex with acetylacetone (Hacac) and bathophenanthroline (4,7-diphenyl-1,10-phenanthroline, bath) ligands, formulated as [Er(acac)3(bath)], has been characterized by elemental analysis, X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, Raman spectroscopy, absorption and emission spectroscopies. In the theoretical part of this study, semi-empirical quantum chemistry methods using AM1, PM3, PM6 and PM7 models have been employed to predict the structure of the complex, calculate the geometric and crystallographic parameters, and make comparisons with spectroscopic data using INDO/S-CI calculations. Real-time time-dependent density-functional theory (TDDFT) has also been used to calculate the optical absorption spectrum of the complex in the gas phase.