硝基甲苯类炸药C-NO_2键中点的静电势

Relationships between impact sensitivities and the electrostatic potentials for nitrotoluene

利用HONDO程序包 ,采用从头计算法对硝基甲苯类炸药的分子结构及其C -NO2 键中点的静电势进行了计算 ,讨论了硝基甲苯类炸药C -NO2 键中点的静电势最大值Vmidmax与其实验撞击感度之间的关系。研究表明 :对于硝基甲苯类炸药 ,可用其分子C -NO2 键中点的静电势最大值Vmidmax来确定其撞击感度的变化趋势。以静电势为判据 ,讨论了硝基和甲基数目以及硝基和甲基的相对位置对这类炸药撞击感度的影响。

The molecular structure and the electrostatic potentials at the midpoints of C-NO 2 bonds and C-CH 3 bonds for seven nitrotoluene explosives were calculated by ab initio method. The relationships between nitrotoluens's impact sensitivities and the electrostatic potentials at the midpoint of longest C-NO2 bonds were investigated. We found that the electrostatic potentials at the midpoint of longest C-NO 2 bonds can be used to predict impact sensitivities for nitrotoluene. The influences of nitro, methyl and their relative positions on impact sensitivities were investigated also.