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

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-...

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Detalles Bibliográficos
Autores principales:	Rodrigues do Nascimento, Rafael, Camargo Dalmatti Alves Lima, Filipe, Brown Gonçalves, Marcos, Errico, Leonardo Antonio, Rentería, Mario, Petrilli, Helena Maria
Formato:	Articulo
Lenguaje:	Inglés
Publicado:	2015
Materias:	Ciencias Exactas Física Crown thioether metal complexes Hyperfine interactions Electric field gradient Perturbed angular correlations Density functional calculations Silver Cadmium
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/146419
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-146419
record_format	dspace
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Ciencias Exactas Física Crown thioether metal complexes Hyperfine interactions Electric field gradient Perturbed angular correlations Density functional calculations Silver Cadmium
spellingShingle	Ciencias Exactas Física Crown thioether metal complexes Hyperfine interactions Electric field gradient Perturbed angular correlations Density functional calculations Silver Cadmium Rodrigues do Nascimento, Rafael Camargo Dalmatti Alves Lima, Filipe Brown Gonçalves, Marcos Errico, Leonardo Antonio Rentería, Mario Petrilli, Helena Maria Metal coordination study at Ag and Cd sites in crown thioether complexes through DFT calculations and hyperfine parameters
topic_facet	Ciencias Exactas Física Crown thioether metal complexes Hyperfine interactions Electric field gradient Perturbed angular correlations Density functional calculations Silver Cadmium
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.
format	Articulo Articulo
author	Rodrigues do Nascimento, Rafael Camargo Dalmatti Alves Lima, Filipe Brown Gonçalves, Marcos Errico, Leonardo Antonio Rentería, Mario Petrilli, Helena Maria
author_facet	Rodrigues do Nascimento, Rafael Camargo Dalmatti Alves Lima, Filipe Brown Gonçalves, Marcos Errico, Leonardo Antonio Rentería, Mario Petrilli, Helena Maria
author_sort	Rodrigues do Nascimento, Rafael
title	Metal coordination study at Ag and Cd sites in crown thioether complexes through DFT calculations and hyperfine parameters
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
publishDate	2015
url	http://sedici.unlp.edu.ar/handle/10915/146419
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bdutipo_str	Repositorios
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Metal coordination study at Ag and Cd sites in crown thioether complexes through DFT calculations and hyperfine parameters

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