Computational studies on some well-known nitramine type energetic compounds

摘要

Some of the well-known cyclic nitramine type energetic molecules (1,3,5-trinitro-1,3,5-triazinane (RDX) etc.) were investigated by using semi-empirical and Density Functional Theory (DFT) computational tools. Hypothetical chemical structures, based on the well-known cyclic nitramine molecules were also analysed to discover "stability " of those energetic molecules. Also certain thermochemical and detonation parameters of concerned thirteen cyclic nitramine compounds were predicted.