Density functional study of guanidine-azole salts as energetic materials

Abstract

A series of guanidine cations and azole anions were designed for use as energetic salts. Their geometrical structures were optimized by the density functional theory (DFT) method. The counter ions were matched by the similar magnitude of the electron affinity (EA) of the cation and the ionization potential (IP) of the anion. The densities, heats of formation, detonation parameters, and impact sensitivity were predicted. The incorporation of guanidine cations and diazole anions are favorable to form thermal stable salts except cation A1. The diaminoguanidine cation has greater impact on the density and detonation properties of the salts than the triaminoguanidine cation. 2-Amino-3-nitroamino-4,5-nitro-dinitropyrazole is the best anion for advancing the detonation performance among all the anions. Incorporating the C=O bond into the guanidine cations enhances the density and detonation performance of the guanidine-azole salts. The salts containing III1–III4 anion have better detonation properties than HMX, indicating that these salts are potential energetic compounds. Compared with RDX or HMX, some salts with diaminoguanidine cation display lower impact sensitivity.