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Doklady Chemistry

, Volume 478, Issue 2, pp 21–25 | Cite as

Magnetic Properties of Acenes and Their o-Quinone Derivatives: Computer Simulation

  • A. A. StarikovaEmail author
  • A. G. Starikov
  • R. M. Minyaev
  • A. I. Boldyrev
  • V. I. Minkin
Chemistry
  • 26 Downloads

Abstract

Quantum chemical study (DFT UB3LYP/6-311++G(d,p)) of the structure and properties of acenes functionalized with two o-benzoquinone groups and their complexes with sodium cations has been performed. An increase in the number of fused rings has been shown to result in the stabilization of biradicaloid state of acenes and the switching of the character of exchange interactions between redox-active moieties from antiferromagnetic to ferromagnetic. The obtained results allow one to consider o-quinone acene derivatives as a basis for designing magnetoactive compounds.

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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  • A. A. Starikova
    • 1
    Email author
  • A. G. Starikov
    • 1
  • R. M. Minyaev
    • 1
  • A. I. Boldyrev
    • 1
    • 2
  • V. I. Minkin
    • 1
  1. 1.Research Institute of Physical and Organic ChemistrySouthern Federal UniversityRostov-on-DonRussia
  2. 2.Department of Chemistry and Biochemistry, Utah State UniversityOld Main HillLogan, UtahUSA

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