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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1 Citation (Scopus)

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

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Materials Chemistry

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