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Two Fox‐7‐Like High Energy Compounds
Author(s) -
Tan Bisheng,
Wang Jun,
Li Zhipeng,
Guo Xudong,
Li Jingming,
Han Yong,
Long Xinping
Publication year - 2017
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201701141
Subject(s) - detonation , explosive material , sensitivity (control systems) , computational chemistry , perspective (graphical) , chemistry , thermodynamics , materials science , analytical chemistry (journal) , mathematics , physics , organic chemistry , engineering , electronic engineering , geometry
Two FOX‐7‐like compounds were designed, and their impact sensitivities were evaluated from the perspective of strain energy or resonance energy, Mulliken charges of nitro groups, electrostatic potentials based parameters and some combinations of several parameters, which screened from 29 related parameters in terms of the correlation coefficients with some known explosives’ impact sensitivities. A new model was built by using method of least squares to predict the impact sensitivities of the newly designed high energy compounds and the predicted values were 31.6 cm and 54.0 cm, respectively. Detonation performances were computed according to Kamlet‐Jacobs equations. The theoretical results showed that the two compounds are promising candidates as high energy compounds. This impact sensitivity prediction method will provide some theoretical guidances for the designs of new explosives.