Artículos de revistas
Metal coordination study at Ag and Cd sites in Crown Thioether complexes through DFT calculations and hyperfine parameters
Fecha
2015-04Registro en:
Nascimento, Rafael R. do; Lima, Filipe C. D. A.; Gonçalves, Marcos B.; Errico, Leonardo Antonio; Rentería, Mario; et al.; Metal coordination study at Ag and Cd sites in Crown Thioether complexes through DFT calculations and hyperfine parameters; Springer; Journal of Molecular Modeling; 21; 4-2015; 97-97
1610-2940
CONICET Digital
CONICET
Autor
Nascimento, Rafael R. do
Lima, Filipe C. D. A.
Gonçalves, Marcos B.
Errico, Leonardo Antonio
Rentería, Mario
Petrilli, Helena M.
Resumen
Structural and electronic properties of [C12H24S6X], [C13H26S6OX], and [C14H28S6OX] (X: Ag+ , Cd2+) crown thioether complexes were investigated within the framework of the density functional theory (DFT) using the projector augmented wave (PAW) method. The theoretical results were compared with time-differential perturbed γ?γ angular correlations (TDPAC) experiments reported in the literature using the 111Ag→111Cd probe. In the case of X=Ag+ , a refinement of the structure was performed and the predicted equilibrium structures compared with available X-ray diffraction experimental data. Structural distortions induced by replacing Ag+ with Cd2+ were investigated as well as the electric-field gradient (EFG) tensor at the Cd2+ sites. Our results suggest that the EFG at Cd2+ sites corresponds to the Ag+ coordination sphere structure, i.e., before the structural relaxations of the molecule with X=Cd2+ are completed. The results are discussed in terms of the characteristics of the TDPAC 111Ag→111Cd probe and the time window of the measurement, and provide an interesting tool with which to probe molecular relaxations.