A THEORETICAL INVESTIGATION OF A POTENTIAL HIGH ENERGY DENSITY COMPOUND 3,6,7,8-TETRANITRO-3,6,7,8-TETRAAZA-TRICYCLO[3.1.1.1(2,4)]OCTANE

作者：Zhao Guozheng^*; Lu Ming

来源：Quimica Nova, 2013, 36(4): 513-518.

• density functional theory
• molecular mechanics
• TTTO

The B3LYP/6-31G (d) density functional theory (DFT) method was used to study molecular geometry, electronic structure, infrared spectrum (IR) and thermodynamic properties. Heat of formation (HOF) and calculated density were estimated to evaluate detonation properties using Kamlet-Jacobs equations. Thermal stability of 3,6,7,8-tetranitro-3,6,7,8-tetraaza-tricyclo [3.1.1.12,4] octane (TTTO) was investigated by calculating bond dissociation energy (BDE) at the unrestricted B3LYP/6-31G(d) level. Results showed the N-NO2 bond is a trigger bond during the thermolysis initiation process. The crystal structure obtained by molecular mechanics (MM) methods belongs to P2(1)/C space group, with cell parameters a = 8.239 angstrom, b = 8.079 angstrom, c = 16.860 angstrom, Z = 4 and rho = 1.922 g cm(-3). Both detonation velocity of 9.79 km s(-1) and detonation pressure of 44.22 GPa performed similarly to CL-20. According to the quantitative standards of energetics and stability, TTTO essentially satisfies this requirement as a high energy density compound (HEDC).

• 出版日期2013
• 单位南京大学