32个三硝基芳香族炸药分子的原子化能与其撞击感度的关系研究(英文)

Relationship of the atomization energy and impact sensitivity of thirty-two trinitro-aromatic-explosives

本文用密度泛函理论计算了32个三硝基芳香族炸药分子的原子化能Ae和其原子化能与分子结构能的比值Ae/E,并将理论计算值与对应炸药的撞击感度实验数值进行相关性分析,发现原子化能与撞击感度实验数值之间不存在相关性联系,而原子化能与分子结构能的比值与撞击感度实验值的对数值之间存在明显的线性相关性.这32个分子几乎包括了所有中小型尺寸的三硝基芳香族炸药分子,它们具有非常相似的化学结构,分析发现撞击感度与分子的原子化能与分子结构能的比值之间的关联程度与分子的结构活性有很大关系.本文将这32个分子按照苯环上是否含有α-CH分成两类,结果显示不含α-CH的那一组分子的撞击感度与分子的原子化能与分子结构能的比值之间的关联性非常好.而苯环上链接α-CH的一组炸药分子的撞击感度与分子的原子化能与分子结构能的比值之间存在着统计意义上的关联关系(P=0.0208<0.05),但不是期望值.基于分析得到的关联方程式,本文也对8个分子的撞击感度实验值进行了预测,这8个分子未在与本文分析的其他炸药分子同等的物理化学条件下得到撞击感度实验值.

A calculation of the atomization energy （Ae ） and the ratio of the atomization energy to the to-tal molecular energy Ae /E for trinitro-aromatic explosive molecules using density functional theory indi-cates that there is a nearly linear correlation between the impact sensitivity and the ratio of the atomiza-tion energy to the total molecular energy Ae /E of explosive molecules .A calculation in 32 molecules w hich have similar structure and almost include all of small and middle size trinitro-aromatic-explosives molecules shows that the correlation between the ratio of the atomization energy to the total molecular energy （Ae /E） and the impact sensitivity depends on the structure and activity of the molecules .For more clearer investigation of the relationship we have classified these 32 trinitro-aromatic explosive mole-cules into two groups according to whether it contains α-CH .It is found that there is a linear correlation between the values of Logh50% and the ratio of the atomization energy to the molecular total energy （Ae /E） in the group of compounds that does not containα-CH ,and this relationship is excellent .The rela-tion between the values of Logh50% and the ratio of the atomization energy to the molecular total energy （Ae /E） in the group of compounds that containsα-CH just exists ,and it reaches statistical significance （P=0 .0208〈0 .05） .Based on the equation of the correlation we predict the impact sensitivities of eight explosive molecules in this paper .