Octanitrocubane and 1,3,5,7-tetranitro-2,4,6,8-tetraazacubane are predicted to be high-performance energetic materials; however neither compound has as yet been synthesized. In principle, they could be prepared by the cyclooligomerizations of dinitroacetylene and nitryl cyanide, respectively. There is some encouraging chemical evidence that this may be feasible. The firststeps in these processes might conceivably be cyclic dimerizations to form tetranitrocyclo-butadiene and 1,3-dinitro-2,4-diazacyclobutadiene. We have used a density functional computational procedure, B3P86/6-31G(**), to analyze ...
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*CUBANES
