Investigation of Density, Detonation Velocity and Impact Sensitivity of Aromatic Nitro-compounds by Quantum Chemistry and QSPR Method
(0) In order to accelerate the steps to find new explosives with high energy, high density and low sensitivity, thirty-two different descriptors were calculated by Gaussian98 and other programs on the basis of structure-properties. The relationships between the density, detonation velocity and impact sensitivity of aromatic nitro-compounds and the descriptors were established by quantitative structure-property relationships(QSPR) method in Cerius2 program package, and the correlative coefficient were 0.951, 0.992 and 0.923 respectively. The average errors between the estimated and experimental values were 1.92, 0.93 and 5.10 percent respectively. The detonation velocities calculated by QSPR and Kamlet method were compared, and it was obvious that the veracity of the former is higher than the latter. Furthermore, the factors which mainly affect the density, detonation velocity and impact sensitivity and which increase the density, detonation velocity, but decrease the impact sensitivity of aromatic nitro-compounds were discovered.
QSPR aromatic nitro-compounds density detonation velocity impact sensitivity
LAI Wei-peng LIAN Peng WANG Bo-zhou GEZhong-xue XUE Yong-qiang
Xian Modern Chemistry Research Institute, Xian 710065, P.R.China Department of Applied Chemistry, Taiyuan University of Technology, Taiyuan 030024, P.R China
国际会议
广州
英文
805-814
2008-11-01（万方平台首次上网日期，不代表论文的发表时间）