Priyanka Das, Prachi Bhatia, Dheeraj Kumar
Abstract In this work, an advanced high‐performing zwitterionic compound ( E )‐4‐(2‐amino‐2‐iminioethyl)‐5‐(nitroimino)‐4,5‐dihydrotetrazol‐1‐ide ( 3 ) was achieved, where negatively charged nitroimino‐tetrazolate moiety is linked with positively charged acetamidinium group via N ‐functionalization technique. A comparative study was also carried out to justify the superlative properties of compound 3 ( T d = 152 °C; ρ = 1.83 g cm −3 ; D v = 8823 m s −1 ) with respect to its salt analogue 5 ( T d = 90 °C; ρ = 1.65 g cm −3 ; D v = 8183 m s −1 ), which exhibited adequate thermal stability and excellent energetic performances. Additionally, the zwitterionic structure of 3 was confirmed by single‐crystal X‐ray analysis and differences in overall stability was investigated using electrostatic potential (ESP) and reduced density gradient (RDG) analysis, relative to the neutral nitroimino‐tetrazole ( NATz) .