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Detalhes Referência

Tipo
Artigos em Revista

Tipo de Documento
Artigo Completo

Título
Simple versus composite nature of the magnetic coupling in copper and nickel-based metallic chains. Over- and underestimation of J

Participantes na publicação
Nuno A.G. Bandeira (Author)
BioISI
 Zahra Tabookht (Author)
Coen de Graaf (Author)
Xavier López (Author)

Resumo
Extended metal atom chains (EMACs) are molecular linear arrangements of metal atoms featuring magnetic properties. By means of the density functional theory (DFT), we have studied the magnetic coupling constants for [Cu3(dpa)4Cl2]+, Ni3(dpa)4Cl2 and Ni5(tpda)4Cl2 to understand which is the origin of the previously reported theoretical underestimation of J for nickel complexes. We have decomposed J = Jσ + Jδ, finding that the former contribution is underestimated and the latter part is overestimated at the DFT/B3LYP level of computation. Varying the amount of Hartree-Fock exchange, we show that the B3LYP functional fails to describe the σ interaction properly, whereas the δ coupling is exaggerated.

Data de Publicação
2012-02

Suporte
Comptes Rendus Chimie

Identificadores da Publicação
ISSN - 1631-0748

Editora
Elsevier BV

Volume
15
Fascículo
2-3

Número de Páginas
6
Página Inicial
163
Página Final
169

Identificadores do Documento
DOI - https://doi.org/10.1016/j.crci.2011.10.002
URL - http://dx.doi.org/10.1016/j.crci.2011.10.002

Identificadores de Qualidade
Web Of Science Q2 (2020) - 3.117 - CHEMISTRY, MULTIDISCIPLINARY - SCIE
SCIMAGO Q2 (2020) - 0.653 - Chemistry (miscellaneous)


Exportar referência

APA
Nuno A.G. Bandeira, Zahra Tabookht, Coen de Graaf, Xavier López, (2012). Simple versus composite nature of the magnetic coupling in copper and nickel-based metallic chains. Over- and underestimation of J. Comptes Rendus Chimie, 15, 163-169. ISSN 1631-0748. eISSN . http://dx.doi.org/10.1016/j.crci.2011.10.002

IEEE
Nuno A.G. Bandeira, Zahra Tabookht, Coen de Graaf, Xavier López, "Simple versus composite nature of the magnetic coupling in copper and nickel-based metallic chains. Over- and underestimation of J" in Comptes Rendus Chimie, vol. 15, pp. 163-169, 2012. 10.1016/j.crci.2011.10.002

BIBTEX
@article{48889, author = {Nuno A.G. Bandeira and Zahra Tabookht and Coen de Graaf and Xavier López}, title = {Simple versus composite nature of the magnetic coupling in copper and nickel-based metallic chains. Over- and underestimation of J}, journal = {Comptes Rendus Chimie}, year = 2012, pages = {163-169}, volume = 15 }