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dc.date.accessioned | 2022-11-24T19:12:45Z | |
dc.date.available | 2022-11-24T19:12:45Z | |
dc.date.issued | 2015-04 | |
dc.identifier.uri | http://sedici.unlp.edu.ar/handle/10915/146419 | |
dc.description.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 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. | en |
dc.language | en | es |
dc.subject | Crown thioether metal complexes | es |
dc.subject | Hyperfine interactions | es |
dc.subject | Electric field gradient | es |
dc.subject | Perturbed angular correlations | es |
dc.subject | Density functional calculations | es |
dc.subject | Silver | es |
dc.subject | Cadmium | es |
dc.title | Metal coordination study at Ag and Cd sites in crown thioether complexes through DFT calculations and hyperfine parameters | en |
dc.type | Articulo | es |
sedici.identifier.other | doi:10.1007/s00894-015-2642-0 | es |
sedici.identifier.other | pmid:25814377 | es |
sedici.identifier.issn | 0948-5023 | es |
sedici.identifier.issn | 1610-2940 | es |
sedici.creator.person | Rodrigues do Nascimento, Rafael | es |
sedici.creator.person | Camargo Dalmatti Alves Lima, Filipe | es |
sedici.creator.person | Brown Gonçalves, Marcos | es |
sedici.creator.person | Errico, Leonardo Antonio | es |
sedici.creator.person | Rentería, Mario | es |
sedici.creator.person | Petrilli, Helena Maria | es |
sedici.subject.materias | Ciencias Exactas | es |
sedici.subject.materias | Física | es |
sedici.description.fulltext | true | es |
mods.originInfo.place | Instituto de Física La Plata | es |
sedici.subtype | Articulo | es |
sedici.rights.license | Creative Commons Attribution 4.0 International (CC BY 4.0) | |
sedici.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
sedici.description.peerReview | peer-review | es |
sedici.relation.journalTitle | Journal of Molecular Modeling | es |
sedici.relation.journalVolumeAndIssue | vol. 21, no. 4 | es |