The Role of Orbital Symmetries in Enforcing Ferromagnetic Ground State in Mixed Radical Dimers
Mansikkamäki, A., & Tuononen, H. (2018). The Role of Orbital Symmetries in Enforcing Ferromagnetic Ground State in Mixed Radical Dimers. Journal of Physical Chemistry Letters, 9, 3624-3630. https://doi.org/10.1021/acs.jpclett.8b01507
Julkaistu sarjassa
Journal of Physical Chemistry LettersPäivämäärä
2018Oppiaine
Epäorgaaninen ja analyyttinen kemiaNanoscience CenterInorganic and Analytical ChemistryNanoscience CenterTekijänoikeudet
© 2018 American Chemical Society
One of the first steps in designing ferromagnetic (FM) molecular materials of p-block radicals is the suppression of covalent radical–radical interactions that stabilize a diamagnetic ground state. In this contribution, we demonstrate that FM coupling between p-block radicals can be achieved by constructing mixed dimers from different radicals with differing symmetries of their singly occupied molecular orbitals. The applicability of this approach is demonstrated by studying magnetic interactions in organic radical dimers built from different derivatives of the well-known phenalenyl radical. The calculated enthalpies of dimerization for different homo- and heterodimers show that the formation of a mixed dimer with FM coupling is favored compared to the formation of homodimers with antiferromagenetic (AFM) coupling. We argue that cocrystallization of radicals with specifically tuned morphologies of their singly occupied molecular orbitals is a feasible and promising approach in designing new organic magnetic materials.
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American Chemical SocietyISSN Hae Julkaisufoorumista
1948-7185Julkaisu tutkimustietojärjestelmässä
https://converis.jyu.fi/converis/portal/detail/Publication/28132339
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The authors gratefully acknowledge financial support by the Academy of Finland (projects 282499 and 289172), the Foundation for Research of Natural Resources in Finland, the Technology Industries of Finland Centennial Foundation, and the University of Jyväskylä. Computational resources were provided by CSC-IT Center for Science in Finland, the Finnish Grid and Cloud Infrastructure (persistent identifier urn:nbn:fi:research-infras-2016072533), and the University of Jyväskylä. ...Lisenssi
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