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Journal of Structural Chemistry

, Volume 49, Issue 4, pp 581–586 | Cite as

On the mechanism of mechanochemical dimerization of anthracene. Quantum-chemical calculation of the electronic structure of anthracene and its dimer

  • V. M. Tapilin
  • N. N. Bulgakov
  • A. P. Chupakhin
  • A. A. Politov
Article

Abstract

The electronic structure of anthracene, its dimer, and intermediate structures composed of two anthracene molecules were calculated in the density functional theory. The calculated potential barrier to anthracene dimerization is ∼55 kcal/mol; the dissociation barrier is ∼45 kcal/mol. The pressure required for the reaction to reach the transition state and acting on the anthracene crystal is ∼60 kbar. Lower pressures, ∼10 kbar, are required for molecules to approach each other to distances of ∼3 Å, at which tunnel dimerization is possible for photoexcited molecules.

Keywords

anthracene dimer electronic structure mechanochemistry 

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Copyright information

© Pleiades Publishing, Ltd. 2008

Authors and Affiliations

  • V. M. Tapilin
    • 1
  • N. N. Bulgakov
    • 1
  • A. P. Chupakhin
    • 2
  • A. A. Politov
    • 2
    • 3
  1. 1.G. K. Boreskov Institute of Catalysis, Siberian DivisionRussian Academy of SciencesNovosibirskRussia
  2. 2.Novosibirsk State UniversityNovosibirskRussia
  3. 3.Institute of Solid State Chemistry and Mechanochemistry, Siberian DivisionRussian Academy of SciencesNovosibirskRussia

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