A theoretical study of the super exchange mechanism and magneto-structural relationships in the [Mn(III)2(μ-F)F4(Me3tacn)2](PF6) coordination compound

Nicolás Montenegro-Pohlhammer, Dayán Páez-Hernández, Carmen J. Calzado, Ramiro Arratia-Pérez

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Abstract

A detailed theoretical study of the electronic structure and magnetic properties of a dinuclear Mn(iii) complex, [Mn(iii)2(μ-F)F4(Me3tacn)2] (complex 1), with a single fluoride bridge is reported. DFT and wavefunction based calculations have been employed to evaluate the zero field splitting parameters D and E of Mn(iii) and to determine the nature of the magnetic interaction between metallic centers, characterized by the exchange coupling constant J. Additionally, the magnetostructural correlations of two model complexes designed from complex 1 have been analyzed. Finally, the Hay-Thibeault-Hoffmann (HTH) model was employed to obtain further insight into the mechanisms involved in magnetic coupling in magnetostructural analysis.

Original languageEnglish
Pages (from-to)13847-13855
Number of pages9
JournalNew Journal of Chemistry
Volume42
Issue number16
DOIs
Publication statusPublished - 21 Aug 2018

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Magnetic couplings
Exchange coupling
Wave functions
Fluorides
Discrete Fourier transforms
Electronic structure
Magnetic properties

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Materials Chemistry

Cite this

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title = "A theoretical study of the super exchange mechanism and magneto-structural relationships in the [Mn(III)2(μ-F)F4(Me3tacn)2](PF6) coordination compound",
abstract = "A detailed theoretical study of the electronic structure and magnetic properties of a dinuclear Mn(iii) complex, [Mn(iii)2(μ-F)F4(Me3tacn)2] (complex 1), with a single fluoride bridge is reported. DFT and wavefunction based calculations have been employed to evaluate the zero field splitting parameters D and E of Mn(iii) and to determine the nature of the magnetic interaction between metallic centers, characterized by the exchange coupling constant J. Additionally, the magnetostructural correlations of two model complexes designed from complex 1 have been analyzed. Finally, the Hay-Thibeault-Hoffmann (HTH) model was employed to obtain further insight into the mechanisms involved in magnetic coupling in magnetostructural analysis.",
author = "Nicol{\'a}s Montenegro-Pohlhammer and Day{\'a}n P{\'a}ez-Hern{\'a}ndez and Calzado, {Carmen J.} and Ramiro Arratia-P{\'e}rez",
year = "2018",
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language = "English",
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journal = "New Journal of Chemistry",
issn = "1144-0546",
publisher = "Royal Society of Chemistry",
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A theoretical study of the super exchange mechanism and magneto-structural relationships in the [Mn(III)2(μ-F)F4(Me3tacn)2](PF6) coordination compound. / Montenegro-Pohlhammer, Nicolás; Páez-Hernández, Dayán; Calzado, Carmen J.; Arratia-Pérez, Ramiro.

In: New Journal of Chemistry, Vol. 42, No. 16, 21.08.2018, p. 13847-13855.

Research output: Contribution to journalArticle

TY - JOUR

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AU - Montenegro-Pohlhammer, Nicolás

AU - Páez-Hernández, Dayán

AU - Calzado, Carmen J.

AU - Arratia-Pérez, Ramiro

PY - 2018/8/21

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N2 - A detailed theoretical study of the electronic structure and magnetic properties of a dinuclear Mn(iii) complex, [Mn(iii)2(μ-F)F4(Me3tacn)2] (complex 1), with a single fluoride bridge is reported. DFT and wavefunction based calculations have been employed to evaluate the zero field splitting parameters D and E of Mn(iii) and to determine the nature of the magnetic interaction between metallic centers, characterized by the exchange coupling constant J. Additionally, the magnetostructural correlations of two model complexes designed from complex 1 have been analyzed. Finally, the Hay-Thibeault-Hoffmann (HTH) model was employed to obtain further insight into the mechanisms involved in magnetic coupling in magnetostructural analysis.

AB - A detailed theoretical study of the electronic structure and magnetic properties of a dinuclear Mn(iii) complex, [Mn(iii)2(μ-F)F4(Me3tacn)2] (complex 1), with a single fluoride bridge is reported. DFT and wavefunction based calculations have been employed to evaluate the zero field splitting parameters D and E of Mn(iii) and to determine the nature of the magnetic interaction between metallic centers, characterized by the exchange coupling constant J. Additionally, the magnetostructural correlations of two model complexes designed from complex 1 have been analyzed. Finally, the Hay-Thibeault-Hoffmann (HTH) model was employed to obtain further insight into the mechanisms involved in magnetic coupling in magnetostructural analysis.

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