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The Role of Orbital Symmetries in Enforcing Ferromagnetic Ground State in Mixed Radical Dimers.
Mansikkamäki, Akseli; Tuononen, Heikki M.
Afiliação
  • Mansikkamäki A; Department of Chemistry, Nanoscience Centre , University of Jyväskylä , P.O. Box 35, FI-40014 Jyväskylä , Finland.
  • Tuononen HM; Department of Chemistry, Nanoscience Centre , University of Jyväskylä , P.O. Box 35, FI-40014 Jyväskylä , Finland.
J Phys Chem Lett ; 9(13): 3624-3630, 2018 Jul 05.
Artigo em Inglês | MEDLINE | ID: mdl-29897759
ABSTRACT
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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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: J Phys Chem Lett Ano de publicação: 2018 Tipo de documento: Artigo País de afiliação: Finlândia