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

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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.