NDLI: An important factor in relation to shock-induced chemistry: resonance energy

Content Provider	Springer Nature Link
Author	Tan, Bisheng Peng, Rufang Long, Xinping Li, Hongbo Jin, Bo Chu, Shijin
Copyright Year	2011
Abstract	With density function theory BLYP/DNP method, together with homodesmotic reactions and isodesmic reactions, we calculated the resonance energies of some explosives, including eight nitro compounds which contains benzene rings, three nitro compounds which contains azaheterocycles (2,4-dinitroimidazole (2,4-DNI), 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) and 2,4,6-trinitro-1,3,5-triazine) and one nitrogen-rich energetic compound of 3,3’-azobis(6-amino-s-tetrazine) (DAAT). The results indicate that their resonance energies are in relation to their shock sensitivity which measuring their threshold pressures of initiation, that is, the lower the resonance energy is, the higher the shock sensitivity of the explosive behaves. And this measuring method according to resonance energy is based on the global property of the molecule instead of the local one, such as one nitro group in the molecule. It is meaningful to calculate resonance energies of these kind of compounds quickly and accurately because resonance structures exist widely in these organic compounds and resonance energies may play a significant role in determining their shock sensitivity, and it is helpful in the rational design or synthesis of high energy and insensitive materials.
Starting Page	583
Ending Page	589
Page Count	7
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	18
Issue Number	2
e-ISSN	09485023
Language	English
Publisher	Springer-Verlag
Publisher Date	2011-05-06
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Energetic materials Homodesmotic reactions Isodesmic reactions Resonance energy Shock sensitivity Life Sciences Computer Application in Life Sciences Computer Applications in Chemistry Health Informatics Biomedicine general Molecular Medicine
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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