摘要
为研究2,6-二氨基-3,5-二硝基吡嗪-1-氧(ANPZO、LLM-105)和1,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷(HMX)分子间相互作用,对ANPZO/HMX共晶进行了结构优化及频率计算,得到了4种稳定构型,并对其结构进行了研究;探讨了ANPZO/HMX共晶构型的分子间相互作用类型及强弱,以及HMX与ANPZO发生分子间相互作用后对HMX感度的影响。结果表明:ANPZO/HMX共晶分子间相互作用形式主要为O···H,ANPZO上-NH2的供电子效应使HMX引发键处电子密度更富集;ANPZO/HMX分子间相互作用为闭壳层非共价相互作用,主要为弱氢键和范德华作用,实质是色散吸引作用和静电作用为主导;共晶的分子表面正负静电势区域面积之比与硝基电荷量呈现下降的趋势,说明HMX得到了有效的降感。
To investigate the intermolecular interactions between ANPZO and HMX, structural optimization and frequency calculations of the ANPZO/HMX cocrystal were carried out, four stable conformations were obtained and the molecular structure of the cocrystal was investigated. The type and strength of intermolecular interactions of the ANPZO/HMX cocrystal configuration were investigated, as well as the effect of intermolecular interaction between HMX and ANPZO on the HMX sensitivity was studied. The results show that the intermolecular interaction form of ANPZO/HMX cocrystal is mainly O···H, and the electron donating effect of-NH2 on ANPZO enriches the electron density at the initiating bond of HMX. ANPZO/HMX intermolecular interaction is closed-shell non-covalent interaction, mainly weak hydrogen bond and Van der Waals interaction,the essence of dispersion attraction and electrostatic interaction is dominant. The ratio of the area of positive and negative electrostatic potential regions on the molecular surface of the complexes and the nitro group charges show a decreasing trend,indicating that the HMX sensitivity is effectively reduced.
作者
李强
王林剑
荆苏明
何金选
刘玉存
刘洋君
LI Qiang;WANG Lin-jian;JING Su-ming;HE Jin-xuan;LIU Yu-cun;LIU Yang-jun(School of Environmental and Safety Engineering,Zhongbei University,Taiyuan,030051;Hubei Institute of Aerospace Chemistry Technology,Xiangyang,441003)
出处
《火工品》
CAS
CSCD
北大核心
2022年第2期54-58,共5页
Initiators & Pyrotechnics
基金
国家自然科学基金项目资助(NSFC21875061)。
