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The Plausible Superexchange Pathway Inside the Magnetic Molecule Tripyridinium Bis[tetrachloroferrate(III)] Chloride via Study of DOS and MOs

  • PHOTOCHEMISTRY AND MAGNETOCHEMISTRY
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Abstract

The plausible pathway for magnetic superexchange coupling inside the magnetic molecule [py.H]3[FeCl4]2Cl is investigated. The Faraday rotation seen previously in this molecule provides a guideline for investigation of superexchange pathway inside the molecule. Our method is based on the study of electronic density of states and investigation of compliance of DOS’s peaks with the Faraday frequencies to specify the dominant molecular orbitals related to effective parts of the molecule during charge transfer. The molecule is considered as composed of two effective parts. The electronic DOS for each part is depicted and the energies corresponding to Faraday frequencies are determined. Amount of coincidence of transition energies between molecular orbitals of the simulated effective parts of the molecule with the peaks in FR curve are provided. Finally, the quantitative indicator of electron transition mode is calculated to determine type of transition mode and the dominant contributing MOs into the electronic super-exchange process.

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Notes

  1. Some other pathways can also be introduced, but they are not plausible due to the physical distributions of different parts of the molecule.

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ACKNOWLEDGMENTS

An elementary part of this work was published partially in a journal in Iran in Persian [20], under permission of the Iranian ministry of science, research, technology (MSRT).

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Authors and Affiliations

  1. Department of Condensed Matter, Faculty of Physics, Kharazmi University, Tehran, Iran

    M. B. Fathi & N. Kamalkhani

Authors
  1. M. B. Fathi
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  2. N. Kamalkhani
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Contributions

M.B.F. (supervisor of the thesis and the owner of the idea) wrote the whole paper, analyzed the results and interpreted the data. N.K., the M.Sc. student, simulated the molecule and prepared the desired results.

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Correspondence to M. B. Fathi.

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Fathi, M.B., Kamalkhani, N. The Plausible Superexchange Pathway Inside the Magnetic Molecule Tripyridinium Bis[tetrachloroferrate(III)] Chloride via Study of DOS and MOs. Russ. J. Phys. Chem. 95 (Suppl 2), S380–S387 (2021). https://doi.org/10.1134/S0036024421150097

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  • DOI: https://doi.org/10.1134/S0036024421150097

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