Home – Home – Jornals – 2008 number 4

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.