| Popis: |
We use AM1 and PM3 semiempirical methods to conduct theoretical studies on possible polymorphs of pentanitromonoacetylhexaazaisowurtzitane (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 lengths 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 152kJ.mol - 1 . The impact and shock sensitivities of PNMAIW are predicted to be lower than that of HNIW. |
