| Texto completo | |
| Autor(es): |
do Nascimento, Rafael R.
[1]
;
Lima, Filipe C. D. A.
[1]
;
Goncalves, Marcos B.
[1, 2]
;
Errico, Leonardo A.
[3, 4]
;
Renteria, Mario
[4]
;
Petrilli, Helena M.
[1]
Número total de Autores: 6
|
| Afiliação do(s) autor(es): | [1] Univ Sao Paulo, Inst Fis, BR-05508090 Sao Paulo - Brazil
[2] Univ Tecnol Fed Parana, Dept Fis, BR-80230901 Curitiba, Parana - Brazil
[3] Univ Nacl Noroeste Prov Buenos Aires UNNOBA, RA-2700 Buenos Aires, DF - Argentina
[4] Univ Nacl La Plata, Fac Ciencias Exactas, IFLP, CCT La Plata, CONICET, Dept Fis, RA-1900 La Plata, Buenos Aires - Argentina
Número total de Afiliações: 4
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Journal of Molecular Modeling; v. 21, n. 4 APR 2015. |
| Citações Web of Science: | 2 |
| Resumo | |
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 gamma-gamma angular correlations (TDPAC) experiments reported in the literature using the Ag-111 -> Cd-111 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 Ag-111 -> Cd-111 probe and the time window of the measurement, and provide an interesting tool with which to probe molecular relaxations. (AU) | |
| Processo FAPESP: | 12/02326-8 - Modelagem computacional da interação sólido-molécula em sistemas com interesse em nanotecnologia |
| Beneficiário: | Filipe Camargo Dalmatti Alves Lima |
| Modalidade de apoio: | Bolsas no Brasil - Doutorado |