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Issue 16, 2012
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Magnetic exchange coupling in bis-nitroxides: a theoretical analysis of the solvent effects

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Abstract

Magnetic properties of nitroxide radicals can be greatly affected by solvent effects. In this study, the change of the magnetic exchange interaction J, coupling the two unpaired electrons of a model solvated antiferromagnetic bis-iminyl-nitroxide molecule (2IN), is rationalized thanks to different geometric and electronic criteria provided by density functional theory calculations. It is shown that for a given geometry, simple tools can be used to analyze with good accuracy the dependence of J with the solvent polarity. Estimates of two important magnetic parameters are given: the magnetic orbitals exchange and the in-site energy gap between ionic and neutral configurations. 2IN can be engaged in different hydrogen-bonds with first shell water molecules, modifying both the 2IN geometry and the electrostatic potential felt by the molecule. In all, the additivity of electrostatic and hydrogen-bond solvent effects is found to be responsible for J variations as large as 50%.

Graphical abstract: Magnetic exchange coupling in bis-nitroxides: a theoretical analysis of the solvent effects

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Publication details

The article was received on 03 Dec 2011, accepted on 22 Feb 2012 and first published on 22 Feb 2012


Article type: Paper
DOI: 10.1039/C2CP23845D
Citation: Phys. Chem. Chem. Phys., 2012,14, 5504-5511
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    Magnetic exchange coupling in bis-nitroxides: a theoretical analysis of the solvent effects

    E. Coulaud, D. Hagebaum-Reignier, D. Siri, P. Tordo and N. Ferré, Phys. Chem. Chem. Phys., 2012, 14, 5504
    DOI: 10.1039/C2CP23845D

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