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The Correlation between Electric Spark Sensitivity of Polynitroaromatic Compounds and Their Molecular Electronic Properties
Author(s) -
Zhi Chunyan,
Cheng Xinlu,
Zhao Feng
Publication year - 2010
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.200900092
Subject(s) - electric spark , explosive material , spark (programming language) , sensitivity (control systems) , molecular orbital , nitro , mulliken population analysis , homo/lumo , chemistry , materials science , computational chemistry , atomic physics , molecule , organic chemistry , physics , alkyl , density functional theory , computer science , engineering , electronic engineering , electrode , programming language
In this paper, a relationship between electric spark sensitivity and molecular electronic properties is studied for polynitroaromatic compounds. The lowest unoccupied molecular orbital energy and the Mulliken charges of the nitro group, and the number of the aromatic rings as well as certain substituted groups attached to the aromatic ring can be used for the prediction of the electric spark sensitivity. Electric spark sensitivities calculated by such a correlation are reasonably close to the experimental data for both 17 polynitroaromatic explosives as training set and 11 polynitroaromatic explosives as test set.