Trinitromethyl-Functionalized Isoxazole: Achieving the Low Melting Point and Novel Thermal Stability

作者：Huiying Du, Shi Huang, Lingyuan Chen, Congming Ma, Guojie Zhang, Xiaohui Duan, Bo Wu · 发表于：Crystal Growth & Design · 年份：2025 · DOI：10.1021/acs.cgd.5c00413 · 被引用次数：3 · 研究领域：Energetic Materials and Combustion、Thermal and Kinetic Analysis、Crystallography and molecular interactions

Low-melting-point energetic compounds, such as trinitrotoluene (TNT) and nitroglycerin (NG), play a crucial role in energetic composites. However, it still remains a great challenge to hunt for promising alternatives due to the multitudinous requirements for practical use. Herein, we reported a new promising molecule, 3-methyl-4-nitro-5-(trinitromethyl) isoxazole (TNMNI, 1 ) prepared via a simple one-step reaction. The single crystal X-ray structure analysis, Hirshfeld surface, electrostatic potential (ESP), noncovalent interaction (NCI), and LUMO–HOMO molecular orbitals were further investigated to theoretically verify its chemical reactivity, thermostability, and sensitivity. Interestingly, it exhibits a low melting point ( T m: 48.1 °C) and good thermostability ( T d: 198.2 °C), which is superior to other high-energy trinitromethyl derivatives. Its calculated detonation velocity and detonation pressure are 8534 m·s –1 and 31.7 GPa, respectively. This work shows significant potential for advancing the development of next-generation energetic plasticizers and melt-castable materials.