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Issue 16, 2018
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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

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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.

Graphical abstract: 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

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Publication details

The article was received on 05 Jun 2018, accepted on 16 Jul 2018 and first published on 17 Jul 2018


Article type: Paper
DOI: 10.1039/C8NJ02793E
Citation: New J. Chem., 2018,42, 13847-13855
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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

    N. Montenegro-Pohlhammer, D. Páez-Hernández, C. J. Calzado and R. Arratia-Pérez, New J. Chem., 2018, 42, 13847
    DOI: 10.1039/C8NJ02793E

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