Theoretical studies on formation mechanism and performance of nitro-substituted 1,3,5-triazines

초록

To develop new high energetic materials, we have been working on the design of molecules having high-nitrogen contents. One of possible candidates is a cyclic compound with 1,3,5-triazine ring. In this work, we studied possible synthetic routes for melamine using B3LYP/6-31G(d) level of theory. The mechanisms studied here are stepwise mechanism starting from dimerization of cyanmide and one-step termolecular mechanism. Similar study was also performed in the case of nitro-substituted 1,3,5-triazines. Cheetah 2.0 program [1] was used to study performance of these compounds. Solid state heats of formation and densities were estimated from quantum mechanical [2] and QSPR [3] methods. From this study, we found that the explosive properties of 2-amino-4,6-dinitro-1,3,5-triazine and 2,4,6-trinitro-1,3,5-triazine are similar to that of RDX and HMX, respectively.