芳香族硝基炸药感度和安定性的量子化学研究-IV.甲苯和苯酚类硝基衍生物

以CNDO/2法计算了甲苯和苯酚两类硝基衍生物,发现劳环上α-CH键和OH键的键级、双原子作用能和共振积分作用能等电子结构参数,与该两类炸药的实验撞击感度之间,存在平行一致的递交关系。α-CH键和OH键可能分别是它们热分解和引爆的引发键.其Mulliken键级与双原子作用能、共振积分作用能线性相关,表明在度量键强度和判别感度安定性方面。它们是等价的.本文的研究结果较Delpuech的类似研究似更合理些.

Quantum Chemical Study On Sensitivity and Stabilty of Aromatic Nitro Explosives Nitro Derivatives of Methylbenzenes and Phenols

The two series of nitro derivatives of methylbenz-enes and phenols have been calculated and studied by SCF-CNDO/2 me-thod. For nitro methylbenzens, with the increasing of the bond order,the two-atom energy and the resonance integral energy of the a-CHbond to the benzene ring, the impact sensitivity decreased. For nitrophenols, the identical tendency of variation between these electronicstructure parameters of the O-H bond in the molecules and their expe-rimental impact sensitivity have been also found. The weakest a-CHbond in the molecules of the nitro methylbenzenes and the weakest O-Hbond in the nitro phenols are respectively the initiative bonds for theirthermal decomposition and explosion. We have found the linear rela- tionships between the Mulliken bnnd order and the two-atom energy. theresonance integral energy for the sane type of bond. Therefore, theseparameters obtained by CNDO/2 calculations are equivalent for measu-ring the bond strength and for identifying sensitivity and stability insome series compounds. The conclusions in this paper are more reason-able than those of in the similar research by Delpuech.