Theoretical Studies on the Nitration of Haxaacetylhexaazaisowurtzitane(HAIW)

초록

PM3 theoretical method has been applied to study the stepwise nitration of HAIW by NO2+ to produce HNIW (2,4,6,8,10,12-hexanitrohexaazaisowurtzitane, CL-20), HAIT + 6NO2+ --> HNIW + 6 CH3CO+. In the first step of the process, six possible nitration modes have been investigated.