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1 Central European Journal of Energetic Materials

1 2006

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Electric Spark Sensitivity of Nitramines. Part I. Aspects of Molecular Structure

100%

Zeman S. , Pelikán W. , Majzlík J. , Friedl Z. , Kočí J.

tom Vol. 3, nr 3

27-44

An ESZ KTTV instrument of a new, relatively simple construction has been applied to determination of electric spark sensitivity (EES) of 16 nitramines. Results obtained are compared with those from measurements by means of an older RDAD instrument. Attention was focused both on the relationships between the EES values from both the instruments and theoretical B3LYP/6-311+G(d,p) N-NO2 bond dissociation energies, B3LYP/6-31G(d,p) Mulliken net charges of the nitro group, heats of fusion and 15N NMR chemical shifts of the nitrogen atoms of the most reactive nitro groups, respectively. It is stated a larger difference between results of both instruments. The EES values from both the instruments correlate with such characteristics of molecular structure which correspond to the primarily leaving nitro group in the nitramine molecule. It has been found that these relationships for ESZ KTTV results are strongly affected by molecular structure factors. It is also pointed out that the dislocations in the crystals should have some relation to electric spark sensitivity.