Towards Semiempirical Analysis of Exchange Interactions in Metalorganic Frameworks with Open d-Shell Ions

The MagAîxTic program package, which is based on the theory of effective Hamiltonian for crystal field and is used to estimate the parameters of effective exchange between magnetic moments in the d‑shells, is augmented by the smaller ferromagnetic contributions to those parameters. The updated package is tested based on the example of the three-nuclear basic acetates of iron(III) and chromium(III) of the composition $$\mu $$ 3-OM3(RCOO)6, as well as of their mixed analogs. It is shown that the developed/upgraded package is able to reproduce either orders of magnitude of the exchange parameters in the range of dozens cm–1 or their trends upon transition from one metal to another.