The smart precursors of energetic–energetic cocrystals from eutectic precursors

The selected 18 energetic compounds were theoretically investigated by using the density functional theory（DFT） quantum mechanical code,DMol3,and the Hansen solubility parameters（HSPs） analyses.The results showed that 4-nitrotoluene,4-nitrophenol,N N0-dimethyl-N N0-diphenylurea and N N0-diethyl-N N0...

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Bibliographic Details
Published in:Chinese chemical letters 2014-05, Vol.25 (5), p.783-786
Main Authors: Li, Hua-Rong, Shu, Yuan-Jie, Song, Chi, Chen, Ling, Xu, Rui-Juan, Ju, Xue-Hai
Format: Article
Language:English
Subjects:
Electron-rich rings
Energetic–energetic cocrystals
Eutectics
Precursors
共晶点
共结晶
前体
前兆
密度泛函理论
智能
活力
热休克蛋白
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Summary:The selected 18 energetic compounds were theoretically investigated by using the density functional theory（DFT） quantum mechanical code,DMol3,and the Hansen solubility parameters（HSPs） analyses.The results showed that 4-nitrotoluene,4-nitrophenol,N N0-dimethyl-N N0-diphenylurea and N N0-diethyl-N N0-diphenylurea contain relatively electron-rich aromatic rings.Four satisfactory energetic precursors with electron-rich rings were quickly and effectively found by electrostatic potential（ESP）surfaces and HSPs analyses.The results also indicated that the absolute value of the lowest unoccupied molecular orbital（LUMO） of the energetic precursors with electron-rich rings often was less than3.00 eV,and the absolute value of LUMO of the energetic precursors with electron deficient rings was often more than 3.00 eV.Additionally,we found that with at least two eutectic points was a prerequisite for two precursors to form a cocrystal.
ISSN:1001-8417
1878-5964
DOI:10.1016/j.cclet.2014.01.038