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1 Central European Journal of Energetic Materials

1 2007

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Electric Spark Sensitivity of Polynitro Arenes. Part II. Aspects of the Molecular Structure with Utilization of the Net Charges of Nitro Groups

Zeman S., Friedl Z., Kočí J.

Central European Journal of Energetic Materials

2007

Vol. 4, nr 4

23-31

An ESZ KTTV instrument of a new, relatively simple construction has been applied to the determination of electric spark sensitivity (EES) of 31 polynitro arenes and their derivatives. Results obtained are compared with the theoretical DFT B3LYP/6-31G(d,p) Mulliken net charges of nitro groups, QNO2, which primarily react in the initiation by the spark. On the basis of analysis of the results obtained it is shown that intermolecular interaction plays in this initiation a considerable role. However, generally accepted presumption, that most positive QNO2 value represents a sensitivity of the given molecule, is not valid without reserve. If the polynitro aromatic molecule contains several potential reaction centres, the proper initiation might then be realized selectively (depending on the kind of initiation impulse).