Towards a semi-empirical analysis of exchange interactions in metalorganic frameworks with open <i>d</i>-shell ions

The MagAîxTic program package based on the theory of effective Hamiltonian for crystal field and designed to estimate parameters of effective exchange between magnetic moments localized in the d-shells is augmented by the smaller ferromagnetic contributions to those parameters. The updated package is tested on the example of the three-nuclear basic acetates of iron(III) and chromium(III) of the composition μ3-OM3(CH3COO)6, as well as of their mixed analogs. It is shown that the developed/upgraded package is capable to reproduce both the orders of magnitude of the exchange parameters in the range of dozens cm-1 and their trends upon transition from one metal to another.