Metal coordination study at Ag and Cd sites in Crown Thioether complexes through DFT calculations and hyperfine parameters
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...
| Autores: | , , , , , |
|---|---|
| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2015 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/47929 |
| Acceso en línea: | http://hdl.handle.net/11336/47929 |
| Access Level: | acceso abierto |
| Palabra clave: | Crown Thioether Metal Complexes Hyperfine Interactions Electric Field Gradient Perturbed Angular Correlations Density Functional Calculations Silver Cadmium https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| Sumario: | 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. |
|---|