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Issue 22, 2011
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A multi-scale approach to spin crossover in Fe(ii) compounds

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We report here for the first time a multi-scale study on the concept of spin-crossover compounds, which integrates improved density functionals, a polarizable force field and hybrid QM/MM calculations. This multi-scale setup is applied to the temperature dependence of spin states of a Fe(II) compound with trispyrazolylborate ligands that exhibits spin-crossover. Our study shows a transition temperature of around 290 K, which is in perfect agreement with experimental results. Moreover, based on our data we provide the origin of why spin transition occurs in this iron-compound: it results directly from spin-state changes in the iron-compound that lead to more favourable electrostatic interactions for the high-spin state.

Graphical abstract: A multi-scale approach to spin crossover in Fe(ii) compounds

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The article was received on 07 Mar 2011, accepted on 22 Mar 2011 and first published on 19 Apr 2011

Article type: Paper
DOI: 10.1039/C1CP20646J
Phys. Chem. Chem. Phys., 2011,13, 10449-10456

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    A multi-scale approach to spin crossover in Fe(II) compounds

    M. Swart, M. Güell and M. Solà, Phys. Chem. Chem. Phys., 2011, 13, 10449
    DOI: 10.1039/C1CP20646J

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