The Correlation between Electric Spark Sensitivity of Polynitroaromatic Compounds and Their Molecular Electronic Properties

In this paper, a relationship between electric spark sensitivity and molecular electronic properties is studied for polynitroaromatic compounds. The lowest unoccupied molecular orbital energy and the Mulliken charges of the nitro group, and the number of the aromatic rings as well as certain substituted groups attached to the aromatic ring can be used for the prediction of the electric spark sensitivity. Electric spark sensitivities calculated by such a correlation are reasonably close to the experimental data for both 17 polynitroaromatic explosives as training set and 11 polynitroaromatic explosives as test set.