Structural and Theoretical Investigations of 3,4,5-Triamino-1,2,4-Triazolium Salts

Reactions using the high nitrogen heterocycle 3,4,5-triamino-1,2,4-triazole (guanazine) with strong acids (HNO3, HClO4, and “HN(NO2)2”) resulted in a family of highly stable salts. All of the salts were characterized using spectroscopic as well as single crystal X-ray diffraction studies. The X-ray structures were compared to that obtained from theoretical calculations (MP2/6-311+G(d, p) level). Initial safety testing (impact, friction) was carried out on all of the new materials.