Ding Ruiqin, Xu Jinjiang, Tao Yuting, Sun Jie, Lei Ming
Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P. O. Box 919-327, Mianyang, Sichuan 621900 P. R. China.
State Key Laboratory of Chemical Resource Engineering, Institute of Computational Chemistry, College of Chemistry, Beijing University of Chemical Technology, Beijing 100029 P. R. China.
J Phys Chem A. 2020 Aug 6;124(31):6389-6398. doi: 10.1021/acs.jpca.0c04588. Epub 2020 Jul 24.
CL-20-based host-guest complexes are promising energetic materials, which are prepared by embedding small molecules into the crystal lattice cavity of anhydrous CL-20. The structure, interaction, stability, and detonation performance of a series of host-guest complexes were investigated by the combination method of density functional theory and experiment. Both the crystal structure of α-CL-20/HO and α-CL-20/NO revealed by powder X-ray diffraction and the thermal stability order of α-CL-20/NO, α-CL-20/CO, α-CL-20/HO, and α-CL-20/HO measured using a differential scanning calorimeter show excellent accordance between experimental results and simulative predication. Thus, the reliability of the calculation method can be judged by the result of this comparison. The stability of different host-guest structures was compared under vacuum, and the influence of intermolecular interactions on the structural stability was discussed. In view of the various factors affecting the performance of high-energy explosives, such as detonation performance, thermal stability, and density, we conclude that α-CL-20/O could be regarded as a potential target high-energetic compound. On the basis of the above results, this calculation method can provide a theoretical basis for the preparation of CL-20-based host-guest energetic compounds.
基于CL-20的主客体配合物是很有前景的含能材料，它们是通过将小分子嵌入无水CL-20的晶格空腔中制备而成。采用密度泛函理论与实验相结合的方法，研究了一系列主客体配合物的结构、相互作用、稳定性和爆轰性能。粉末X射线衍射揭示的α-CL-20/HO和α-CL-20/NO的晶体结构，以及使用差示扫描量热仪测得的α-CL-20/NO、α-CL-20/CO、α-CL-20/HO和α-CL-20/HO的热稳定性顺序，均表明实验结果与模拟预测结果高度吻合。因此，可以通过该比较结果来判断计算方法的可靠性。在真空条件下比较了不同主客体结构的稳定性，并讨论了分子间相互作用对结构稳定性的影响。鉴于影响高能炸药性能的各种因素，如爆轰性能、热稳定性和密度等，我们得出结论，α-CL-20/O可被视为一种潜在的目标高能化合物。基于上述结果，该计算方法可为制备基于CL-20的主客体含能化合物提供理论依据。
