Achieving the balance between energy and sensitivity in energetic materials: A molecular chimera strategy based on DNP and RDX frameworks

The development of energetic materials has long been plagued by the inherent contradiction between high energy output and low mechanical sensitivity—the "high energy inevitably leads to high sensitivity" dilemma. Herein, a novel molecular design paradigm is proposed: the energetic molecular chimera strategy, which employs existing energetic molecules with well-defined performance characteristics as "structural modules" and assembles them through rational linkages to create new molecules that combine the advantages of each parent. Using DNP (low-sensitivity module) and RDX (high-energy module) as parent frameworks, the covalent integration of these two classical skeletons was achieved via a ring-fusion strategy, with successful incorporation of nitramine functionalities. By precisely modulating the nitration degree, two performance-tunable chimeric molecules were obtained: fully nitrated 3 exhibits a detonation velocity of 8937 m/s, surpassing both parent compounds; partially nitrated 4 maintains energy output comparable to RDX (8759 m/s) while inheriting the excellent safety profile of DNP (impact sensitivity 18 J). Single-crystal structure analysis and interaction calculations revealed the microscopic origins of the chimeric advantages. This work demonstrates the feasibility of the chimera strategy as a rational and efficient approach for designing novel energetic materials.