Design and Evaluation of 1‐Allyl‐3‐Methyl Imidazolium‐5‐Amino Tetrazolate as Green Energetic Fuel

Abstract Novel energetic ionic liquids (EILs) having 1‐allyl‐3‐methyl imidazolium cation with five different energetic anions were investigated by the quantum chemical method to determine their energetic behavior in terms of binding energy, heat of formation, and HOMO–LUMO energy gap. 1‐allyl‐3‐methyl imidazolium‐5‐amino tetrazolate (AMIMAT), a room temperature ionic liquid (RTIL) with promising energetic characteristics, was synthesized for the first time. The thermal decomposition mechanism of AMIMAT was proposed as a bimolecular nucleophilic substitution (S N 2) reaction and is further complemented through DFT studies. The activation energy for the decomposition of AMIMAT was determined experimentally using Kissinger–Akahira–Sunose (KAS) and Ozawa–Flynn–Wall (FWO) methods. The theoretical evaluation of AMIMAT as a fuel with hydroxyl ammonium nitrate oxidizer revealed promising characteristics as a fuel for energetic monopropellant application.