Metal coordination study at Ag and Cd sites in crown thioether complexes through DFT calculations and hyperfine parameters
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2642-0 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2642-0 | ||
| 245 | 0 | 0 | |a Metal coordination study at Ag and Cd sites in crown thioether complexes through DFT calculations and hyperfine parameters |h [Elektronische Daten] |c [Rafael do Nascimento, Filipe Lima, Marcos Gonçalves, Leonardo Errico, Mario Rentería, Helena Petrilli] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Crown thioether metal complexes |2 nationallicence | |
| 690 | 7 | |a Hyperfine interactions |2 nationallicence | |
| 690 | 7 | |a Electric field gradient |2 nationallicence | |
| 690 | 7 | |a Perturbed angular correlations |2 nationallicence | |
| 690 | 7 | |a Density functional calculations |2 nationallicence | |
| 690 | 7 | |a Silver |2 nationallicence | |
| 690 | 7 | |a Cadmium |2 nationallicence | |
| 700 | 1 | |a do Nascimento |D Rafael |u Instituto de Física, Universidade de São Paulo, Rua do Matão Travessa R, Nr.187, Cidade Universitária, CP 66318, 05508-090, São Paulo, Brazil |4 aut | |
| 700 | 1 | |a Lima |D Filipe |u Instituto de Física, Universidade de São Paulo, Rua do Matão Travessa R, Nr.187, Cidade Universitária, CP 66318, 05508-090, São Paulo, Brazil |4 aut | |
| 700 | 1 | |a Gonçalves |D Marcos |u Instituto de Física, Universidade de São Paulo, Rua do Matão Travessa R, Nr.187, Cidade Universitária, CP 66318, 05508-090, São Paulo, Brazil |4 aut | |
| 700 | 1 | |a Errico |D Leonardo |u Departamento de Física, Instituto de Física La Plata (IFLP, CCT-La Plata, CONICET-UNLP), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Casilla de Correo 67, 1900, La Plata, Argentina |4 aut | |
| 700 | 1 | |a Rentería |D Mario |u Departamento de Física, Instituto de Física La Plata (IFLP, CCT-La Plata, CONICET-UNLP), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Casilla de Correo 67, 1900, La Plata, Argentina |4 aut | |
| 700 | 1 | |a Petrilli |D Helena |u Instituto de Física, Universidade de São Paulo, Rua do Matão Travessa R, Nr.187, Cidade Universitária, CP 66318, 05508-090, São Paulo, Brazil |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/4(2015-04-01), 1-7 |x 1610-2940 |q 21:4<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2642-0 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2642-0 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a do Nascimento |D Rafael |u Instituto de Física, Universidade de São Paulo, Rua do Matão Travessa R, Nr.187, Cidade Universitária, CP 66318, 05508-090, São Paulo, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Lima |D Filipe |u Instituto de Física, Universidade de São Paulo, Rua do Matão Travessa R, Nr.187, Cidade Universitária, CP 66318, 05508-090, São Paulo, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Gonçalves |D Marcos |u Instituto de Física, Universidade de São Paulo, Rua do Matão Travessa R, Nr.187, Cidade Universitária, CP 66318, 05508-090, São Paulo, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Errico |D Leonardo |u Departamento de Física, Instituto de Física La Plata (IFLP, CCT-La Plata, CONICET-UNLP), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Casilla de Correo 67, 1900, La Plata, Argentina |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Rentería |D Mario |u Departamento de Física, Instituto de Física La Plata (IFLP, CCT-La Plata, CONICET-UNLP), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Casilla de Correo 67, 1900, La Plata, Argentina |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Petrilli |D Helena |u Instituto de Física, Universidade de São Paulo, Rua do Matão Travessa R, Nr.187, Cidade Universitária, CP 66318, 05508-090, São Paulo, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/4(2015-04-01), 1-7 |x 1610-2940 |q 21:4<1 |1 2015 |2 21 |o 894 | ||