title: 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-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.
authors.affiliation: Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Spain. marcel.swart@icrea.cat
authors.forename: Marcel
authors.initials: M
authors.lastname: Swart
authors.forename: Mireia
authors.initials: M
authors.lastname: Güell
authors.forename: Miquel
authors.initials: M
authors.lastname: Solà
mesh_terms: D001881:Borates / Q000737:chemistry; D005296:Ferrous Compounds / Q000737:chemistry*; D008024:Ligands; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D055672:Static Electricity
chemical_list: D001881:Borates; D005296:Ferrous Compounds; D008024:Ligands