Two Fox‐7‐Like High Energy Compounds. Issue 28 (2nd October 2017)

• Record Type: Journal Article
• Authors: Tan, Bisheng; Wang, Jun; Li, Zhipeng; Guo, Xudong; Li, Jingming; Han, Yong; Long, Xinping
• Is Part Of: ChemistrySelect. Volume 2:Issue 28(2017)
• Page Start: 8738
• Page End: 8744
• Publication Date: 2017-10-02
• Subjects: electrostatic potential -- impact sensitivity -- Mulliken charges or nitro groups -- method of least squares -- resonance energy -- strain energy; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/slct.201701141
• Languages: English
• ISSNs: 2365-6549

Abstract

Abstract: 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. Abstract : Two Fox‐7‐like compounds nitro containing compounds were proposed; The detoantion performances of the new compounds were predicted according to Kamlet‐Jacobs equations; The sensitivity model of the two compounds were built according to least square method, containing resonance energy or strain energy, Mulliken charge of nitro group, and some electrostatic derived parameters. The structures and performances indicate that they are potential high energy compounds.