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, А. A. Politov
Keywords: anthracene, dimer, electronic structure, mechanochemistry
Pages: 609-615
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.
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