Metal coordination study at Ag and Cd sites in Crown Thioether complexes through DFT calculations and hyperfine parameters

Autores
Nascimento, Rafael R. do; Lima, Filipe C. D. A.; Gonçalves, Marcos B.; Errico, Leonardo Antonio; Rentería, Mario; Petrilli, Helena M.
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
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.
Fil: Nascimento, Rafael R. do. Instituto de Física, Universidade Do Sao Paulo;
Fil: Lima, Filipe C. D. A.. Instituto de Física, Universidade Do Sao Paulo;
Fil: Gonçalves, Marcos B.. Instituto de Física, Universidade Do Sao Paulo;
Fil: Errico, Leonardo Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Rentería, Mario. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Petrilli, Helena M.. Instituto de Física, Universidade Do Sao Paulo;
Materia
Crown Thioether Metal Complexes
Hyperfine Interactions
Electric Field Gradient
Perturbed Angular Correlations
Density Functional Calculations
Silver
Cadmium
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/47929
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/47929
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Metal coordination study at Ag and Cd sites in Crown Thioether complexes through DFT calculations and hyperfine parametersNascimento, Rafael R. doLima, Filipe C. D. A.Gonçalves, Marcos B.Errico, Leonardo AntonioRentería, MarioPetrilli, Helena M.Crown Thioether Metal ComplexesHyperfine InteractionsElectric Field GradientPerturbed Angular CorrelationsDensity Functional CalculationsSilverCadmiumhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Structural 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.Fil: Nascimento, Rafael R. do. Instituto de Física, Universidade Do Sao Paulo;Fil: Lima, Filipe C. D. A.. Instituto de Física, Universidade Do Sao Paulo;Fil: Gonçalves, Marcos B.. Instituto de Física, Universidade Do Sao Paulo;Fil: Errico, Leonardo Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Rentería, Mario. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Petrilli, Helena M.. Instituto de Física, Universidade Do Sao Paulo;Springer2015-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/47929Nascimento, Rafael R. do; Lima, Filipe C. D. A.; Gonçalves, Marcos B.; Errico, Leonardo Antonio; Rentería, Mario; et al.; Metal coordination study at Ag and Cd sites in Crown Thioether complexes through DFT calculations and hyperfine parameters; Springer; Journal of Molecular Modeling; 21; 4-2015; 97-971610-2940CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/ 10.1007/s00894-015-2642-0info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs00894-015-2642-0info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T14:40:42Zoai:ri.conicet.gov.ar:11336/47929instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-15 14:40:43.098CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Metal coordination study at Ag and Cd sites in Crown Thioether complexes through DFT calculations and hyperfine parameters
title Metal coordination study at Ag and Cd sites in Crown Thioether complexes through DFT calculations and hyperfine parameters
spellingShingle Metal coordination study at Ag and Cd sites in Crown Thioether complexes through DFT calculations and hyperfine parameters
Nascimento, Rafael R. do
Crown Thioether Metal Complexes
Hyperfine Interactions
Electric Field Gradient
Perturbed Angular Correlations
Density Functional Calculations
Silver
Cadmium
title_short Metal coordination study at Ag and Cd sites in Crown Thioether complexes through DFT calculations and hyperfine parameters
title_full Metal coordination study at Ag and Cd sites in Crown Thioether complexes through DFT calculations and hyperfine parameters
title_fullStr Metal coordination study at Ag and Cd sites in Crown Thioether complexes through DFT calculations and hyperfine parameters
title_full_unstemmed Metal coordination study at Ag and Cd sites in Crown Thioether complexes through DFT calculations and hyperfine parameters
title_sort Metal coordination study at Ag and Cd sites in Crown Thioether complexes through DFT calculations and hyperfine parameters
dc.creator.none.fl_str_mv Nascimento, Rafael R. do
Lima, Filipe C. D. A.
Gonçalves, Marcos B.
Errico, Leonardo Antonio
Rentería, Mario
Petrilli, Helena M.
author Nascimento, Rafael R. do
author_facet Nascimento, Rafael R. do
Lima, Filipe C. D. A.
Gonçalves, Marcos B.
Errico, Leonardo Antonio
Rentería, Mario
Petrilli, Helena M.
author_role author
author2 Lima, Filipe C. D. A.
Gonçalves, Marcos B.
Errico, Leonardo Antonio
Rentería, Mario
Petrilli, Helena M.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Crown Thioether Metal Complexes
Hyperfine Interactions
Electric Field Gradient
Perturbed Angular Correlations
Density Functional Calculations
Silver
Cadmium
topic Crown Thioether Metal Complexes
Hyperfine Interactions
Electric Field Gradient
Perturbed Angular Correlations
Density Functional Calculations
Silver
Cadmium
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv 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.
Fil: Nascimento, Rafael R. do. Instituto de Física, Universidade Do Sao Paulo;
Fil: Lima, Filipe C. D. A.. Instituto de Física, Universidade Do Sao Paulo;
Fil: Gonçalves, Marcos B.. Instituto de Física, Universidade Do Sao Paulo;
Fil: Errico, Leonardo Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Rentería, Mario. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Petrilli, Helena M.. Instituto de Física, Universidade Do Sao Paulo;
description 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.
publishDate 2015
dc.date.none.fl_str_mv 2015-04
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/47929
Nascimento, Rafael R. do; Lima, Filipe C. D. A.; Gonçalves, Marcos B.; Errico, Leonardo Antonio; Rentería, Mario; et al.; Metal coordination study at Ag and Cd sites in Crown Thioether complexes through DFT calculations and hyperfine parameters; Springer; Journal of Molecular Modeling; 21; 4-2015; 97-97
1610-2940
CONICET Digital
CONICET
url http://hdl.handle.net/11336/47929
identifier_str_mv Nascimento, Rafael R. do; Lima, Filipe C. D. A.; Gonçalves, Marcos B.; Errico, Leonardo Antonio; Rentería, Mario; et al.; Metal coordination study at Ag and Cd sites in Crown Thioether complexes through DFT calculations and hyperfine parameters; Springer; Journal of Molecular Modeling; 21; 4-2015; 97-97
1610-2940
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/ 10.1007/s00894-015-2642-0
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs00894-015-2642-0
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Springer
publisher.none.fl_str_mv Springer
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.22299

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