Synthesis and characterization of energetic molecules based on pyrimidine rings: Selection and verification of computational-assisted synthesis pathways
CHEMICAL ENGINEERING SCIENCE(2023)
摘要
The current rise in performance prediction techniques for energetic compounds provides the possibility of prejudging the effectiveness of derived patterns. In this work, 2,4-diamino-6-chloropyrimidine was used as the precursor, and the three possible derived pathways were systematically explored (guest oxidant, nitration, and N-oxidation). Theoretical calculations were adopted to predict the energy and stability parameters of possible products. The calculations indicated that constructing bridged-ring energetic molecules with N-oxide and nitro group is an effective way to balance energy and safety. Based on this protocol, we synthesized a series of pyrimidine-based energetic molecules within three steps and tested and analyzed their physicochemical prop-erties, verifying the consistency between experimental results and theoretical predictions. This work provides a research model for determining the feasibility and effectiveness of the derivative pathway based on a specific energetic compound precursor and can offer guidance for the directed and large-scale synthesis of high-energy and low-sensitivity explosive molecules.
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关键词
Pyrimidine-based energetic materials,High energy,Thermostability,Machine learning,Performance prediction
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