Citation: Hua-Rong Li, Yuan-Jie Shu, Chi Song, Ling Chen, Rui-Juan Xu, Xue-Hai Ju. The smart precursors of energetic-energetic cocrystals from eutectic precursors[J]. Chinese Chemical Letters, ;2014, 25(05): 783-786. doi: 10.1016/j.cclet.2014.01.038 shu

The smart precursors of energetic-energetic cocrystals from eutectic precursors

Hua-Rong Li ^a,b ,
Yuan-Jie Shu ^a,, ,
Chi Song ^c ,
Ling Chen ^a ,
Rui-Juan Xu ^a ,
Xue-Hai Ju ^b

1.
a Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621999, China;
2.
b Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China;
3.
c Institute of Material Science and Engineer, Southwest University of Science and Technology, Mianyang 621010, China

Corresponding author: Yuan-Jie Shu,
Received Date: 1 November 2013
Available Online: 16 January 2014
Fund Project: The authors are grateful for financial support from National Natural Science Foundation of China - CAEP project (No. 11076002) (No. 11076002)

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,N'-dimethyl-N,N'-diphenylurea and N,N'- diethyl-N,N'-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 than 3.00 eV, and the absolute value of LUMO of the energetic precursors with electron deficient rings was oftenmore than 3.00 eV. Additionally, we found that with at least two eutectic points was a prerequisite for two precursors to form a cocrystal.
- Energetic-energetic cocrystals,
- Precursors,
- Eutectics,
- Electron-rich rings
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