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Issue 42, 2010
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Insights into the control of magnetic coupling in the Mn4III complex: from ferromagnetic to antiferromagnetic

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Abstract

Magnetic coupling interactions of a MnIII4 system are investigated by calculations based on density functional theory combined with a broken-symmetry approach (DFT-BS). Three different interactions including ferromagnetic and antiferromagnetic coupling are concomitant in this complex. This magnetic phenomenon of the complex is due to the different bridging angles between the Mn(III) centers in the three different models and the orbital complementarity of the μ-pzbg and μ-OCH3 bridging ligands, which is proven by the analyses of the molecular orbitals. According to the analyses of the magneto-structural correlation, it is revealed that the magnetic coupling interaction switches from ferromagnetic to antiferromagnetic at the point of the bridging angle Mn–(μ-OCH3)–Mn = 99°, which is equal to the value in the origin crystal. Significant correlation between the magnetic properties and the component of the d orbitals in these systems shows that the larger contribution of the dz2 orbital corresponds to the larger ferromagnetic coupling interaction. These results should provide a means to control the magnetic coupling of the polynuclear Mn systems, which is instructive for the design of new molecular magnetic materials.

Graphical abstract: Insights into the control of magnetic coupling in the Mn4III complex: from ferromagnetic to antiferromagnetic

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Publication details

The article was received on 28 Apr 2010, accepted on 11 Aug 2010 and first published on 04 Oct 2010


Article type: Paper
DOI: 10.1039/C0DT00382D
Citation: Dalton Trans., 2010,39, 10249-10255
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    Insights into the control of magnetic coupling in the Mn4III complex: from ferromagnetic to antiferromagnetic

    L. Wang, Y. Sun, J. Gao, X. Lin and C. Liu, Dalton Trans., 2010, 39, 10249
    DOI: 10.1039/C0DT00382D

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