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A General Relationship between Electric Spark and Impact Sensitivities of Nitroaromatics and Nitramines
Author(s) -
Ferdowsi Mohammad,
Yazdani Farshad,
Omidkhah Mohammad Reza,
Keshavarz Mohammad Hossein
Publication year - 2018
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201800313
Subject(s) - spark (programming language) , electric spark , quantum , sensitivity (control systems) , root mean square , quantum chemical , materials science , computational chemistry , chemistry , physics , molecule , computer science , organic chemistry , quantum mechanics , engineering , electronic engineering , electrode , programming language
. Two well‐known stimuli for initiation of energetic compounds are electric spark and impact, which are closely related to many accidents in working places. It is valuable to correlate electric spark sensitivity and impact sensitivity of an energetic compound through its molecular moieties. A general approach is introduced to correlate electric spark and impact sensitivities of energetic compounds including nitroaromatics and nitramines by the use of three structural functions. The predicted results of the novel model for 45 energetic compounds containing 31 nitroaromatics and 14 nitramines are compared with two of the best available models, which are based on complex quantum mechanical approaches. The root‐mean‐square (RMS) and maximum deviations of the new model are 1.31 and 2.97 J, respectively, which are lower than total predictions by two quantum mechanical models. For further 9 energetic compounds containing complex molecular structures, where the calculated electric spark sensitivities by quantum mechanical approaches were not available, the estimated electric spark sensitivities by the new model are close to experimental data, i.e. the RMS and maximum deviations are 1.12 and 1.58 J, respectively.