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Relationship Between the Electrostatic Sensitivity of Nitramines and Their Molecular Structure
Author(s) -
Hossein Keshavarz Mohammad,
Moghadas Mohammad Hassan,
Kavosh Tehrani Masoud
Publication year - 2009
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.200700264
Subject(s) - sensitivity (control systems) , computation , electrostatics , electrostatic interaction , materials science , oxygen atom , basis (linear algebra) , quantum chemical , computational chemistry , molecule , chemistry , chemical physics , algorithm , mathematics , organic chemistry , engineering , electronic engineering , geometry
In this paper, a new approach is introduced to predict the electrostatic sensitivity of nitramines on the basis of their molecular structure. The ratio of carbon to oxygen and the existence of two specific structural parameters can be used for the prediction of the electrostatic sensitivity of nitramines. The results are also compared with quantum mechanical computations from [9] so that the new method gives better predictions with respect to the measured data. Electrostatic sensitivities calculated by the new method for two new nitramines CL‐20 [2,4,6,8,10,12‐hexanitro‐2,4,6,8,10,12‐hexaazaisowurtzitane] and TNAZ [1,3,3‐trinitroazatidine] are also close to the experimental data.