Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 22nd May 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.

Issue 22, 2011
Previous Article Next Article

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

Author affiliations


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

Back to tab navigation

Supplementary files

Publication details

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

  •   Request permissions

    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

Search articles by author