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

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Abstract

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.

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About the authors

A. L. Tchougréeff

A. N. Frumkin Institute of Physical Chemistry and Electrochemistry of the Russian Academy of Sciences

Author for correspondence.
Email: tchougreeff@phyche.ac.ru
Russian Federation, Moscow, 119071

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Supplementary files

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2. Fig. 1. Structure of the [m3-OM3(CH3COO)6(H2O)3]+ ion. The figure was prepared using the VESTA 3 program [13].

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3. Fig. 2. Structure of the 1,3,5-benzene tricarbonate trianion – BTC – linker in the MIL-100 class MOF. The figure was prepared using the VESTA 3 program [13].

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4. Fig. 3. Mutual orientation of magnetic moments localized in the d-shells of transition metal ions in potentially frustrated geometry. The figure was prepared using the VESTA 3 program [13].

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