School of Chemical Engineering, Nanjing University of Science & Technology, Nanjing, 210094, People's Republic of China.
J Mol Model. 2013 Jan;19(1):57-64. doi: 10.1007/s00894-012-1522-0. Epub 2012 Jul 12.
The B3LYP/6-31G (d) method of density functional theory (DFT) was used to study molecular geometry, electronic structure, infrared spectrum (IR) and thermodynamic properties. The heat of formation (HOF) and calculated density were estimated to evaluate the detonation properties using Kamlet-Jacobs equations. Thermal stability of 3,5,7,10,12,14,15,16-octanitro- 3,5,7,10,12,14,15,16-octaaza-heptacyclo[7.5.1.1(2,8).0(1,11).0(2,6).0(4,13).0(6,11)]hexadecane (cage-tetranitrotetraazabicyclooctane) was investigated by calculating the bond dissociation energy (BDE) at unrestricted B3LYP/6-31G (d) level. The calculated results show that the N-NO2 bond is a trigger bond during thermolysis initiation process. The crystal structure obtained by molecular mechanics (MM) methods belongs to Pna2(1) space group, with cell parameters a=12.840 Å, b=9.129 Å, c=14.346 Å, Z=6 and ρ=2.292 g·cm(-3). Both the detonation velocity of 9.96 km·s(-1) and the detonation pressure of 47.47 GPa are better than those of CL-20. According to the quantitative standard of energetics and stability, as a high energy density compound (HEDC), cage-tetranitrotetraazabicyclooctane essentially satisfies this requirement.
采用密度泛函理论（DFT）中的 B3LYP/6-31G（d）方法研究了分子几何形状、电子结构、红外光谱（IR）和热力学性质。通过 Kamlet-Jacobs 方程估算生成热（HOF）和计算密度来评估爆轰性能。采用 unrestricted B3LYP/6-31G（d）水平计算键离解能（BDE），研究了 3,5,7,10,12,14,15,16-八硝基-3,5,7,10,12,14,15,16-八氮杂双环[7.5.1.1(2,8).0(1,11).0(2,6).0(4,13).0(6,11)]十六烷（笼式四硝四氮杂双环辛烷）的热稳定性。计算结果表明，N-NO2 键是热解引发过程中的触发键。通过分子力学（MM）方法得到的晶体结构属于 Pna2(1)空间群，晶胞参数为 a=12.840 Å, b=9.129 Å, c=14.346 Å, Z=6 和 ρ=2.292 g·cm(-3)。爆轰速度为 9.96 km·s(-1)，爆轰压力为 47.47 GPa，均优于 CL-20。根据能量学和稳定性的定量标准，作为一种高能密度化合物（HEDC），笼式四硝四氮杂双环辛烷基本上满足这一要求。
