火炸药学报2008，Vol.31Issue(5)：28-32,5.
硝基芳香族化合物密度、爆速和撞击感度的量子化学及QSPR研究
Investigation of Density,Detonation Velocity and Impact Sensitivity of Aromatic Nitro-compounds by Quantum Chemistry and QSPR Method
摘要
Abstract
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 establshed 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 that of 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.关键词
量子化学/QSPR/硝基芳香族化合物/密度/爆速/撞击感度Key words
quantum chemistry/QSPR/aromatic nitro-compounds/density/detonation velocity/impact sensitivity分类
军事科技引用本文复制引用
来蔚鹏,廉鹏,王伯周,葛忠学,张志忠,薛永强,庞先勇..硝基芳香族化合物密度、爆速和撞击感度的量子化学及QSPR研究[J].火炸药学报,2008,31(5):28-32,5.基金项目
Key Project for Explosives of Commission of Science Technology and Industry for National Defense （）
