A Simple Approach for Predicting the Spin State of Homoleptic Fe(II) Tris-diimine Complexes
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ion with chelating diimine ligands. The approach is based on the analysis of a single metric parameter within a free (noncoordinated) ligand: the interatomic separation between the N-donor metal-binding sites. An extensive analysis of existing complexes allows the determination of critical N···N distances that dictate the regions of stability for the high-spin and low-spin complexes, as well as the intermediate range in which the magnetic bistability (spin crossover) can be observed. The prediction has been tested on several complexes that demonstrate the validity of our method.
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The likelihood of a TMC to exhibit spin-crossover behavior has been predicted based on the ligand nitrogen-nitrogen separation, and similar features have been invoked for predicting single-molecule magnet behavior.
“The likelihood of a TMC to exhibit spin-crossover behavior has been predicted based on the ligand nitrogen-nitrogen separation (83), and similar features have been invoked for predicting single-molecule magnet behavior (84).”
From Machine Learning for the Discovery, Design, and Engineering of Materials. (2022) · cites this paper as [83]
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- Authors
- Phan, H., Hrudka, J. J., Igimbayeva, D., Lawson Daku, L. M., & Shatruk, M.
- Affiliations
- Florida State University (US)
- L. N. Gumilyov Eurasian National University (KZ)
- Department of Physical Chemistry, University of Geneva, 30 Quai Ernest-Ansermet, CH-1211 Geneva 4, Switzerland
- Corresponding author
- Shatruk, Michael
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-04-27
- Volume
- 139
- Issue
- 18
- Pages
- 6437-6447
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2606898172
- Cited by
- 111
- References
- 96
- Citations by year
- 2026: 5 · 2025: 8 · 2024: 10 · 2023: 5 · 2022: 9 · 2021: 13 · 2020: 21 · 2019: 8 · 2018: 26 · 2017: 6
- FWCI
- 5.68
- Type
- journal article
- Language
- en
- Open access
- Licence
- cc-by
- Locations
- Journal of the American Chemical Society (publishedVersion)
- PubMed (publishedVersion)
- Archive ouverte UNIGE (University of Geneva) (submittedVersion, cc-by)
- Funders
- Division of Chemistry (CHE-1464955)
- Topics
- Physical Sciences › Materials Science › Electronic, Optical and Magnetic Materials › Magnetism in coordination complexes
- Physical Sciences › Chemistry › Inorganic Chemistry › Metal-Catalyzed Oxygenation Mechanisms
- Physical Sciences › Chemistry › Organic Chemistry › Inorganic and Organometallic Chemistry
- Keywords
- iron(II) complexes, homoleptic complexes, spin crossover, magnetic bistability, diimine ligands, coordination chemistry
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