LFDFT—A Practical Tool for Coordination Chemistry

نویسندگان

چکیده

The electronic structure of coordination compounds with lanthanide ions is studied by means density functional theory (DFT) calculations. This work deals the and properties open-shell systems based on calculation multiplet ligand-field interaction, within framework Ligand–Field Density-Functional Theory (LFDFT) method. Using effective Hamiltonian in conjunction DFT, we are able to reasonably calculate low-lying excited states molecular [Eu(NO3)3(phenanthroline)2] complex, subjected Eu3+ configuration 4f6. results compared available experimental data, revealing relative uncertainties less than 5% for many energy levels. We also demonstrate ability LFDFT method simulate absorption spectrum, considering cerocene as an example. Ce M4,5 X-ray spectra simulated complexes [Ce(η8−C8H8)2] [Ce(η8−C8H8)2][Li(tetrahydrofurane)4], which approximated oxidation 4+ 3+, respectively. showed a very good agreement data Ce3+ compound, unlike Ce4+ one, where charge transfer still missing theoretical model. Therefore this presentation reports benefits having that primarily dedicated chemistry, but it outlines limitations places ongoing developmental efforts broader context treating complex systems.

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ژورنال

عنوان ژورنال: Computation (Basel)

سال: 2022

ISSN: ['2079-3197']

DOI: https://doi.org/10.3390/computation10050070