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

Abstract

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… (More)
DOI: 10.1039/c1cp20646j

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