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Theoretical studies on the electronic states and liquid structures of ferrocenium-based ionic liquids
Hiroshi Nakano, Junki Noguchi, Tomoyuki Mochida1
1§Department of Chemistry, Kobe University, Rokkodai, Nada, Kobe 657-8501, Japan.
The Journal of Physical Chemistry. A
|December 18, 2014
Summary
Solvation effects on ferrocenium cations in ionic liquids were studied. Magnetic properties remained similar, but butyl groups disrupted solvation structures, showing self-attraction.
Area of Science:
- Computational chemistry
- Physical chemistry
- Materials science
Background:
- Ferrocenium cations are key components in ionic liquids.
- Understanding their electronic and magnetic properties in solution is crucial.
Purpose of the Study:
- To compute solvation effects on ferrocenium cation electronic and magnetic properties.
- To investigate the liquid structure of ferrocenium-based ionic liquids.
- To analyze the impact of alkyl group substitution on solvation.
Main Methods:
- RISM-SCF-SEDD calculations coupled with CASSCF for electronic and magnetic properties.
- Spin-orbit coupling calculations for spin anisotropy.
- Molecular dynamics and RISM calculations for liquid structure analysis.
Main Results:
- Magnetic properties of ferrocenium cations are largely unaffected by ionic liquid solvation.
- Strong spin anisotropy (approx. 100 cm(-1)) was observed.
- TFSA anions form a solvation shell around cations; butyl groups disturb this structure and exhibit self-attraction.
Conclusions:
- Solvation in ionic liquids does not significantly alter ferrocenium cation magnetic properties.
- The structure of ionic liquids is sensitive to alkyl group modifications on cations.
- Ferrocenium-based ionic liquids offer tunable solvation environments.
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