摘要
通过缓慢蒸发溶剂法培养得到3,6-二肼基-1,2,4,5-四嗪(DHT)的单晶,用X射线单晶衍射仪对其进行结构测定.结果表明,该晶体属于单斜晶系,P21c空间群,a=0.4032(4)nm,b=0.5649(6)nm,c=1.2074(14)nm,β=99.32°,Z=2,V=0.2714(5)nm3.DHT分子为中心对称结构,大量的分子间氢键使其形成箭尾形排列的三维网络状结构.实验测得DHT的燃烧热为1787 kJ/mol,5 s爆发点为454 K.在DFT-B3LYP/6-311G*水平下对DHT的电子结构和自然键轨道进行了分析.爆轰性能计算表明,当DHT密度为1.64 g/cm3时,爆速和爆压分别为9.27 km/s和36.02 GPa,高于三硝基甲苯(TNT)和奥克托金(HMX).
3,6-Dihydrazino-1,2,4,5-tetrazine（DHT） was synthesized and the single crystal was obtained through slow evaporation of saturated dimethyl sulfoxide solution.The molecular structure was determined by the X-ray single crystal diffraction method.The crystal belongs to the monoclinic system with a P21c space group,a=0.4032（4） nm,b=0.5649（6） nm,c=1.2074（14） nm,β=99.32°,Z=2,V=0.2714（5） nm3.The molecule is cetrosymmetric.A three-dimensional herringbone-like pattern was formed with the extensive hydrogen bonds.The combustion heat and explosion point were tested to be 1787 kJ/mol and 454 K,respectively.The electronic structure and natural bond orbital（NBO） were studied using the density functional theory（DFT） method at the B3LYP/6-311G＊ level.The standard heat of formation calculated through the atomization energy method is 1075 kJ/mol.DHT presents a satisfactory detonation performance,with detonation velocity D of 9.27 km/s and detonation pressure P of 36.02 GPa,both of them are higher than those of TNT and HMX.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2011年第7期1519-1525,共7页
Chemical Journal of Chinese Universities
基金
国家自然科学基金委-中国工程物理研究院联合基金(批准号:10776002)
国家自然科学基金国际合作项目(批准号:20911120033)
教育部新世纪优秀人才支持计划(批准号:NCET-09-0051)资助
关键词
3
6-二肼基-1
2
4
5-四嗪
晶体结构
燃烧热
爆发点
量子化学计算
3
6-Dihydrazino-1
2
4
5-tetrazine
Crystal structure
Heat of combustion
Explosion point
Quantum chemical calculation
