On the mechanism of mechanochemical dimerization of anthracene. Quantum-chemical calculation of the electronic structure of anthracene and its dimer
- 365 Downloads
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.
Keywordsanthracene dimer electronic structure mechanochemistry
Unable to display preview. Download preview PDF.
- 2.J. M. Tomas and J. O. Williams, Progress in Solid State Chemistry, Vol. 6, Pergamon, Oxford (1971), pp. 119–154.Google Scholar
- 4.A. A. Politov, B. A. Fursenko, and V. V. Boldyrev, Dokl. Ross. Akad. Nauk, 371, 59–62 (2000).Google Scholar
- 7.A. N. Terenin, Photonics of Dye Molecules [in Russian], Nauka, Leningrad (1967).Google Scholar
- 8.G. M. I. Shmidt, J. Chem. Phys., 6, 2014–2021 (1964).Google Scholar
- 12.K. Hummer, P. Puschnig, and C. Ambrosch-Draxl, Phys. Rev. B, 67, 184105 (2003).Google Scholar
- 17.S. Baroni, A. Dal Corso, S. de Gironcoli, et al., http://www.pwscf.org/
- 19.A. A. Politov, A. P. Chupakhin, and N. N. Bulgakov, Abstracts from the 5th Intern. Conf. Mechanochem. Mechanical Alloying, Novosibirsk (2006).Google Scholar