Neural networks study on the correlation between impact sensitivity and molecular structures for nitramine explosives

In this paper, a back-propagation neural network has been utilized to study on the correlation between impact sensitivity and molecular properties of 33 nitramine molecules. By using density functional theory method B3P86/6-31G**, all the molecular properties have been calculated. Eight different sets of molecular properties, including (HOMO−LUMO)*BDE, E, BDE/E, HOMO−LUMO, BDE*μ, R2, ΔE, and BDE, have been used to train and test the network. Based on the test results, the correlation order between the molecular properties and impact sensitivity has been achieved. The correlation order shows that the input set with the descriptor ΔE(atomization energy) can obtain better results than any other descriptor for nitriamines, which surely accounts for a comparatively stronger correlation between ΔE(atomization energy) and impact sensitivity for nitramines we have studied in this work.

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