Molecular orbital calculation of decomposition pathways of nitrocubanes and nitroazacubanes

摘要

Semi-empirical molecular orbital theory is used to calculate some possible decomposition pathways of nitrocubanes and nitroazacubanes. The calculations indicate the favored reaction in cubane, dinitrocubane, tetranitrocubane, hexanitrocubane and octanitrocubane involves an initial opening of a cube C-C bond, followed by an opening of the C-C bond of the seven-bonded intermediate to form a nitrocyclooctatetraene. The reaction is exothermic with increased energy release as the number of NO_2 groups on the cube increases. Similar reaction pathways are predicted for nitroazacubanes.