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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Metal coordination study at Ag and Cd sites in crown thioether complexes through DFT calculations and hyperfine parameters

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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