Models to predict the magnetic properties of single- and multiple-bridged phosphate CuII systems: A theoretical DFT insight

K. Muñoz-Becerra, D. Aravena, E. Ruiz, E. Spodine, N. Soto-Donoso, V. Paredes-García, D. Venegas-Yazigi

Resultado de la investigación: Article

1 Cita (Scopus)

Resumen

Copper(ii) phosphate bridged compounds have been studied by DFT methods in order to gain a better understanding of the magnetic exchange interactions through 1,1 and 1,3-bridges, which vary with the bonding modes of the ligand. In many cases phosphate is only one among several bridging ligands making it difficult to identify the predominant exchange pathway. This work proposes a graphical analysis, based on the unrestricted corresponding orbitals (UCO), and the derived "magnetic orbitals" to identify the predominant exchange pathway. Models for the 1,1- and 1,3-bridging modes allow establishing the angle or dihedral dependence of the J values. For the 1,1-bridging mode the θ Cu-O-Cu angle was used. For the 1,3-phosphate the correlation was established with a D-P-Oi-Cui dihedral angle (τ) where D is a dummy atom. Using models with different D-P-Oi-Cui dihedral angles a predictive scheme was generated. Eleven copper(ii) phosphate bridged structures were used to validate the proposed model. The study has shown that antiferromagnetic exchange interactions are primarily produced by phosphate bridges due to the possibility of this ligand that always enables a degree of overlap between the magnetic orbitals.

Idioma originalEnglish
Páginas (desde-hasta)509-520
Número de páginas12
PublicaciónInorganic Chemistry Frontiers
Volumen4
N.º3
DOI
EstadoPublished - 1 mar 2017

Huella dactilar

Discrete Fourier transforms
Magnetic properties
Phosphates
Exchange interactions
Dihedral angle
Ligands
Copper
Bridged-Ring Compounds
Atoms

ASJC Scopus subject areas

  • Inorganic Chemistry

Citar esto

Muñoz-Becerra, K. ; Aravena, D. ; Ruiz, E. ; Spodine, E. ; Soto-Donoso, N. ; Paredes-García, V. ; Venegas-Yazigi, D. / Models to predict the magnetic properties of single- and multiple-bridged phosphate CuII systems : A theoretical DFT insight. En: Inorganic Chemistry Frontiers. 2017 ; Vol. 4, N.º 3. pp. 509-520.
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Models to predict the magnetic properties of single- and multiple-bridged phosphate CuII systems : A theoretical DFT insight. / Muñoz-Becerra, K.; Aravena, D.; Ruiz, E.; Spodine, E.; Soto-Donoso, N.; Paredes-García, V.; Venegas-Yazigi, D.

En: Inorganic Chemistry Frontiers, Vol. 4, N.º 3, 01.03.2017, p. 509-520.

Resultado de la investigación: Article

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AU - Muñoz-Becerra, K.

AU - Aravena, D.

AU - Ruiz, E.

AU - Spodine, E.

AU - Soto-Donoso, N.

AU - Paredes-García, V.

AU - Venegas-Yazigi, D.

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