Kinetic Study on the Exothermic Decomposition Reaction of 2,4,6,8-Tetranitro-2,4,6,8-tetraazabicyclo[3,3,1]onan-3,7-dione

Introduction 2,4,6,8-Tetranitro-2,4,6,8-tetraazabicyclo[3,3,1]nonan- 3,7-dione (1) is a novel energetic cyclourea nitramine containing four —NO2 groups (Figure 1). The detona-tion velocity corresponding to =1.93 gcm-3 is 9034 ms-1. It is the potential high explosive. Its preparation,1 properties1 and hydrolytic behavior2 have been reported. Thermal behavior is one of the most important aspects of the compound in practical application. However, its kinetic parameters of thermal decomposition…     

3,7-二硝亚胺基-2,4,6,8-四硝基-2,4,6,8-四氮杂双环[3.3.0]辛烷结构与性能的量子化学研究

设计了一种新型高能量密度化合物--3,7-二硝亚胺基-2,4,6,8-四硝基-2,4,6,8-四氮杂双环[3.3.0]辛烷, 应用密度泛函理论(DFT)的B3LYP 方法在6-31G(d,p)基组水平上对该化合物进行了结构全优化, 并计算得到其红外(IR)光谱; 通过键级分析获得热解引发键的位置为N7-N22, 同时求得校正后的键离解能为91.47 kJ/mol. 采用Monte-Carlo方法预测该化合物的理论密度为2.16 g/cm³; 基于理论密度并结合等键反应及Kamlet-Jacobs公式预测了生成焓、爆速、爆压和爆热值分别为1219.94 kJ/mol, 10.43 km/s, 53.44 GPa和7407.84 J/g. 以上性能参数显示, 该目标化合物达到了高能量密度化合物的基本要求, 是一种潜在的含能材料. 同时给出了该化合物的逆合成路线.     

Crystal structure, IR and 1H NMR spectra of tetranitratobis μ-(2,4,6,8-tetraethyl-2,4,6,8-tetraazabicyclo[3.3.0]octane-3,7-dione-O,O′)]diethanolodicadmium

The crystal structure of [Cd₂(μ-BC)₂(NO₃)₄(EtOH)₂] (I), where BC is C₁₂H₂₂N₄O₂ (bicaret), has been determined. The crystals are composed of dimeric centrosymmetrical molecules. The cadmium coordination polyhedron is a trigonal bipyramid. Bicaret is a bidentate bridging ligand coordinated to the metal through two oxygens of the carbonyl groups. The IR and ¹H NMR spectra of I are studied and interpreted.     

Crystal structure of a new binuclear complex bis(2,4,6,8-tetramethyl-2,4,6,8-tetraazabicyclo(3.3.0)octane-3,7-dione-o,o′)-tetraaqua-hexakis(nitrato-o,o′)-dieuropium(III)

A centrosymmetric binuclear complex of europium(III) nitrate with bicyclic bisurea (2,4,6,8-tetramethyl-2,4,6,8-tetraazabicyclo(3.3.0)octane-3,7-dione, or mebicar, Mk) [Eu(C₈H₁₄N₄O₂)(H₂O)₂(NO₃)₃]₂ (I) is synthesized and its atomic structure (CIF file CCDC No. 1451437) is determined. The crystals of I are triclinic: space group \(P\overline 1 \), a = 9.8343(4) Å, b = 10.2544(4) Å, c = 10.9411(4) Å, α = 74.366(3)°, β = 67.734(4)°, γ = 67.673(4)°, V = 934.32(7) ų, ρ(calc.) = 2.03398 g/cm³, Z = 1. The europium atom is coordinated by two oxygen atoms of two Mk molecules connected by a symmetry operation, three bidentate nitrate anions, and two water molecules. The coordination polyhedron of the europium atom is a 10-vertex polyhedron, the Eu…Eu distance is 9.7433(6) Å.     

Kinetics and Mechanism of Exothermic First-stage Decomposition Reaction for 2,6-Dinitro-4,8-bis（2,2,2-trinitroethyl）-2,4,6,8-tetraazabicyclo[3.3. 1]nonane-3,7-dionel

2,6-Dinitro-4,8-bis(2,2,2-trinitroethyl)-2,4,6,8-tetraazabicyclo[-3. 3.1]nonane-3, 7-dionel is a typical cyclourea nitramine. Its crystal density is 1.94g/cm^3. The detonation velocity corresponding to ρ=1.920g/cm^3 is about 8957 m/s. It has the potential application as high explosive due to the above-mentioned high performance. Its prepara-tion, properties and hydrolytic behavior have     

N,N,N,N-四乙酰氧甲基-1,5-二苯基-2,4,6,8-四氮杂双环[3.3.0]-3,7-辛二酮的合成及晶体结构研究

以苯基苷脲为原料设计合成N,N,N,N-四乙酰氧甲基-1,5-二苯基-2,4,6,8-四氮杂双环[3.3.0]-3,7-辛二酮,并对其结构进行了X-单晶衍射表征.结果表明:该化合物晶体属于单斜晶系,空间群,P_(21/n),a=1.102 3(7)nm,b=1.741 3(11)nm,c=1.261 2(8)nm,α=90°,β=99.601(17)°,γ=90°,V=2.386 88 nm~3,Z=4,R(1)=0.075 9.量子化学计算结果表明,化合物的偶极矩为1.530×10~(-29) C·m.     

12,52-二羟基-15,55-二甲基-14,16,34,36,54,56,74,76-八硝基-2,4,6,8-四氧桥连-1,3,5,7（1,3）-杯[4]芳烃的合成

以1,5-二氟-2,4-二硝基苯和3,4,5-三甲氧基甲苯为起始原料,经环化、甲基化、硝化和去甲基化反应，合成了一种新型杯芳烃衍生物，其结构经¹H NMR，¹³C NMR，¹⁵N NMR和元素分析表征。