An Efficient Approach to the Design and Construction of Novel Energetic Materials: Co‐Crystallization and Chemical Reaction of Insensitive Explosive ICM‐102 in Acidic Solutions

ABSTRACT The cocrystal represents a practical method for developing new energetic materials. However, insensitive explosives (LLM‐105, TATB, ICM‐102) encounter challenges in forming cocrystal explosives with other molecules due to the dense hydrogen bond interactions in insensitive explosives. To facilitate the formation of cocrystal explosives based on insensitive explosives, the electron distribution of typical insensitive explosives was analyzed by surface electrostatic potential (ESP), revealing that the ICM‐102 molecule exhibits strong proton affinity. Through the cultivation of a single crystal found that ICM‐102 undergoes self‐assembly and chemical reactions in acid, resulting in the efficient construction of two energetic cocrystals and two energetic salts. First, ICM‐102 undergoes supramolecular self‐assembly with HCOOH (MA) and CH 3 COOH (HAc) to generate the energetic cocrystals HG‐1 and HG‐2. Notably, HG‐1 is a ternary cocrystal. Second, ICM‐102 participates in hydrolysis and salt formation reactions in HF and HCl to form energetic salts Salt‐1 and Salt‐2. This study efficiently obtained the cocrystal explosives based on ICM‐102, providing a solid theoretical foundation for the construction of cocrystal explosives based on insensitive explosives.