Thermal Stability of Nitro Derivatives of Hydrocarbon Cubane

摘要

An original nonorthogonal tight-binding model is used to determine the structural and energetic characteristics of the family of polynitrocubanesC_8H_(8-q)(HO_2)_q, where q = 1–8. The mechanisms of isomer-ization are studied in detail and the minimum heights of the energy barriers to the decay of the metastable clusters are calculated. It is shown that nitro groups destabilize the cubic carbon skeleton. For octanitrocu-bane C_8(NO_2)_8, the temperature dependence of the characteristic decay time at temperatures 500–1000 K is obtained, and activation energy and frequency factor of the Arrhenius equation are calculated.