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Issue 28, 2014
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A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals

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Abstract

Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (MnII, FeII, CoII; CrIII, MnIII, FeIII, CoIII; MnIV) in polypyrazolylborato complexes. We explored the effects of substitutions at the 3 and 5 positions of the pyrazolyl rings, as well as the influence of Jahn–Teller (JT) distortions on spin-state switching. Although the stabilizations due to JT distortion are sometimes substantial, this does not lead to switching of the spin ground-state. On the other hand, electron withdrawing or donating substituents do lead to significant changes in the spin-crossover (SCO) properties of the investigated complexes.

Graphical abstract: A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals

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Publication details

The article was received on 28 Dec 2013, accepted on 28 Feb 2014 and first published on 28 Feb 2014


Article type: Paper
DOI: 10.1039/C3CP55488K
Citation: Phys. Chem. Chem. Phys., 2014,16, 14514-14522
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    A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals

    M. Gruden-Pavlović, S. Stepanović, M. Perić, M. Güell and M. Swart, Phys. Chem. Chem. Phys., 2014, 16, 14514
    DOI: 10.1039/C3CP55488K

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