[1]祝洁①,许登②,王鹏程②.2,6-双(二硝基亚甲基)-1,3,4,5,7,8-六硝基十二氢二咪唑［4,5-b:4′,5′-e］吡嗪分子结构及性能的理论计算[J].爆破器材,2018,47(03):1-6.[doi:10.3969/j.issn.1001-8352.2018.03.001]
　ZHU Jie,XU Deng,WANG Pengcheng.Computational Study on the Chemical Structure and Explosive Properties of 2,6-Bis(dinitromethylidene)-1,3,4,5,7,8-hexanitrododecahydrodiimidazo-［4,5-b:4′,5′-e］pyrazine[J].EXPLOSIVE MATERIALS,2018,47(03):1-6.[doi:10.3969/j.issn.1001-8352.2018.03.001]
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2,6-双(二硝基亚甲基)-1,3,4,5,7,8-六硝基十二氢二咪唑［4,5-b:4′,5′-e］吡嗪分子结构及性能的理论计算()
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《爆破器材》[ISSN:1001-8352/CN:32-1163/TJ]

卷:
47
期数:
2018年03
页码:
1-6
栏目:
基础理论
出版日期:
2018-05-02

文章信息/Info

Title:
Computational Study on the Chemical Structure and Explosive Properties of 2,6-Bis(dinitromethylidene)-1,3,4,5,7,8-hexanitrododecahydrodiimidazo-［4,5-b:4′,5′-e］pyrazine
文章编号:
5235
作者:
祝洁①；许登②；王鹏程②
①南京农业大学理学院（江苏南京，210095)
②南京理工大学化工学院（江苏南京，210094）
Author(s):
ZHU Jie①; XU Deng②;  WANG Pengcheng②
① College of Sciences, Nanjing Agricultural University (Jiangsu Nanjing, 210095)
② School of Chemical Engineering, Nanjing University of Science and Technology (Jiangsu Nanjing, 210094)
关键词:
2; 6-双(二硝基亚甲基)-1; 3; 4; 5; 7; 8-六硝基十二氢二咪唑［4; 5-b:4′; 5′-e］吡嗪;  高能量密度化合物;  密度泛函理论;  爆轰性能预测;  感度预估
Keywords:
2; 6-bis(dinitromethylidene)-1; 3; 4; 5; 7; 8-hexanitrododecahydrodiimidazo ［4; 5-b:4′; 5′-e］ pyrazine;  high energetic density compound;  density functional theory;  explosive properties prediction;  sensitivity prediction
分类号:
O641
DOI:
10.3969/j.issn.1001-8352.2018.03.001
文献标志码:
A
摘要:
设计了一种新型高能量密度化合物2,6-双(二硝基亚甲基)-1,3,4,5,7,8-六硝基十二氢二咪唑［4,5-b:4′,5′-e］吡嗪(DNNIP)。首先在B3PW91/6-31G++(d, p)水平下对目标分子进行优化，通过键长和键级的比较分析，判断母环的五元环侧链处N—NO2键为分解引发键，其键解离能是96.40 kJ/mol;然后，基于静电势改进的蒙特卡洛法推测出该化合物的理论密度为2.07 g/cm3, 采用等键反应计算出生成热为1 907.33 kJ/mol, 并进一步计算出DNNIP的爆速为10.35 km/s, 爆压为51.47 GPa，爆轰性能明显优于现有常见含能材料。DNNIP的撞击感度为12 cm，与CL-20接近；能级差为0.158 78 a.u.(4.32 eV)，光热稳定性较高，并且通过态密度分析认为硝基是分子中相对敏感位置。
Abstract:
A novel high energetic density compound, 2,6-bis(dinitromethylidene) -1,3,4,5,7,8- hexanitrododecahydrodiimidazo［4,5-b:4′,5′-e］pyrazine (DNNIP), was designed. The molecular structure was firstly optimized under B3PW91/6-31G++ (d, p) level with Gaussian Software. After bond length and bond order analysis, it was found that decomposition would be initiated from the rupture of N—NO2 bond on imidazole ring with a bond dissociation enthalpy (BDE) of 96.4 kJ/mol. Its density was evaluated to be 2.07 g/cm3 based on improved Monte Carlo method by electrostatic potential distribution, and formation heat was calculated as about 1907.33 kJ/mol from isodesmic reaction. From two parameters above, detonation velocity and pressure were calculated to be 10.35 km/s and 51.47 GPa, respectively, which were obviously better than those of common energetic materials. The evaluated impacting sensitivity of target compound having a significance in treatment is about 12 cm, which is close to that of CL-20. Energy gap between HOMO and LUMO ［△E (LUMO-HOMO)］ is 0.15878 a.u.(4.32 eV) indicating the stable molecular structure under general conditions. —NO2 is supposed to be located at the sensitive sites within molecular structure according to the density of state (DOS) analysis.

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备注/Memo

备注/Memo:
收稿日期：2017-12-26
基金项目：国家自然科学基金（11702141）
作者简介：祝洁（1988－），女，博士，讲师，主要从事含能化合物的设计与合成研究。E-mail：zhujie@njau.edu.cn
通信作者：王鹏程(1985－ ），男，博士，副教授，主要从事含能化合物的设计与合成研究。E-mail：alexwpch@njust.edu.cn
更新日期/Last Update: 2018-04-27