Theoretical Studies on the Formation Mechanism and Explosive Performance of Nitro-Substituted 1,3,5-Triazines

초록

To develop new highly energetic materials, we have considered the design of molecules with high nitrogen content. Possible candidates include 1,3,5-triazine derivatives. In this work, we studied potential synthetic routes for melamine using the MP2/6-31+G(d,p)//B3LYP/6-31G(d) level of theory.