Theoretical Studies on Pentanitromono-acetylhexaazaisowurtzitane(PNMAIW)by AM1 and PM3 Methods

摘要

We use AM1 and PM3 semiempirical methods to conduct theoretical studies on possible polymorphs of pentanitromonoace-tylhexaazaisowurtzitane(PNMAIW),and the close relationship,especially in sensitivity,between,PNMAIW and four common nitramine explosives including hexanitrohexaazaisowurtzitane(HNIW)is set up.We forecast that the polymorphs of PNMAIW and HNIW are very alike,and the average real lenths of N-N,C-N and C-C bonds are 0.1403,0.1455,and 0.1572 nm for A-and C-PNMAIW,0.1398,0.1453,and 0.1573 nm for B-PNMAIW,and 0.1396,0.1452,and 0.1575 nm for D-PNMAIW.The heat of formation of PNMAIW in solid phase is about 152 kJ centre dot mol~(-1).The impact and shock sensitivities of PNMAIW are predicted to de lower than that of HNIW.