Zhu Shuang-Fei, Gan Qiang, Feng Changgen
State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China.
ACS Omega. 2019 Aug 5;4(8):13408-13417. doi: 10.1021/acsomega.9b01595. eCollection 2019 Aug 20.
The multimolecular complexes formed between 2,4,6,8,10,12-hexanitro-2,4,6,6,8,10,12-hexaazaisowurtzitane (CL-20) and nitropyrazole compounds were investigated using B3LYP-D3/6-311G(d,p) and B97-3c methods. CL-20 in these complexes was surrounded by methyl, nitro, and amino derivatives of 4-nitropyrazole. The influence of substituents on the molecular electrostatic potential distribution of nitropyrazoles was investigated to figure out the potential electrostatic interaction sites. For the complex, the O···H hydrogen bond was popular in the intermolecular interactions, and dispersion interaction played an essential role, especially in C/CL-20 multimolecular complexes. Trigger bond analysis showed that their strength increased upon the formation of intermolecular weak interactions. Nitro group charge calculations stated that the negative charge on almost all nitro groups showed a significant increase. Therefore, the sensitivity of CL-20 seemed to be lower than the original. In addition, the transfer of electron density between CL-20 and nitropyrzoles in complexes was investigated, revealing the influence of weak interactions on the electron density of CL-20.
采用B3LYP-D3/6-311G(d,p)和B97-3c方法研究了2,4,6,8,10,12-六硝基-2,4,6,6,8,10,12-六氮杂异伍兹烷（CL-20）与硝基吡唑化合物形成的多分子复合物。这些复合物中的CL-20被4-硝基吡唑的甲基、硝基和氨基衍生物所包围。研究了取代基对硝基吡唑分子静电势分布的影响，以确定潜在的静电相互作用位点。对于该复合物，O···H氢键在分子间相互作用中很常见，色散相互作用起着至关重要的作用，尤其是在C/CL-20多分子复合物中。引发键分析表明，分子间弱相互作用形成后其强度增加。硝基电荷计算表明，几乎所有硝基上的负电荷都有显著增加。因此，CL-20的敏感度似乎比原来低。此外，还研究了复合物中CL-20与硝基吡唑之间的电子密度转移，揭示了弱相互作用对CL-20电子密度的影响。
