Mechanochemical Nitration Studies of Aminotriazole Compounds.

In order to promote the green development of the nitration process of energy-containing materials and to reduce the environmental pollution and resource waste caused by the traditional nitration reaction. We used a solvent-free mechanochemical reaction to nitrify 3-amino-1,2,4-triazole and 3,5-diamino-1,2,4-triazole and successfully obtained 3-nitro-1,2,4-triazole and 3,5-dinitro-1,2,4-triazole by using sodium nitrite and molybdenum trioxide as catalysts. Several parameters affecting the nitration reaction were explored, and the structures of the products were analyzed by combining Gaussian, Multiwfn, and other computational software; also, single crystals of 3,5-dinitro-1,2,4-triazole sodium salt were cultivated and analyzed for their crystal structure and surface properties, and their copper and lead salts were obtained by reacting with metal salts. The present work provides a new idea for the development of green nitration of energy-containing materials.