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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Author(s):
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]
Total Authors: 6
Affiliation:
[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
Total Affiliations: 4
Document type: Journal article
Source: Journal of Molecular Modeling; v. 21, n. 4 APR 2015.
Web of Science Citations: 2
Abstract

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)

FAPESP's process: 12/02326-8 - Computational modeling of solid-molecule interaction in systems with nanotechnology interests
Grantee:Filipe Camargo Dalmatti Alves Lima
Support Opportunities: Scholarships in Brazil - Doctorate