Abstract
The work presents the results of quantum-chemical calculations of linear C8H7-(C8H6)N-C8H7 oligomers constructed from cubylene fragments. The stability of these metastable compounds was studied by the molecular dynamics method using the tight binding potential. For oligomers with N = 0, 1, 2, the temperature dependences of lifetimes over the temperature range T = 800–1750 K were determined directly and the activation energies and frequency factors in the Arrhenius equation were calculated. Their stability was found to decrease as N increased. The calculated activation energy for the smallest oligomer possible (N = 0), cubylcubane, was Ea = 1.6 ± 0.1 eV. For the linear oligomer comprising four cubylene fragments (N = 2), tetracubyl, it was Ea = 1.1 ± 0.1 eV.
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