Theoretical Chemical Investigation and Detonation Characterization of AAOF and ACOF

Biao Yan; Hong Yu Zhou

doi:10.4028/www.scientific.net/AMR.997.85

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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 997Theoretical Chemical Investigation and Detonation...

Theoretical Chemical Investigation and Detonation Characterization of AAOF and ACOF

Abstract:

3-Amino-4-aminoximidofurazan (AAOF) and 3-Amino-4-chloroximidofurazan (ACOF) are important precursor of synthesizing new furazanon (furoxano) energetic compounds. The density functional theory (DFT) method of the Amsterdam density functional (ADF) was used to calculate the geometry and frequency of AAOF and ACOF. The detonation velocity (D) and pressure (P) of the two compounds were estimated using the nitrogen equivalent equation according to the experimental density. Results showed that the initial decomposition step of AAOF and ACOF is the loss of OH from N4, the changed in group have some effect on HOMO, but this have little effect on HOMO, AAOF has better thermal stability and detonation performance than ACOF.

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Periodical:

Advanced Materials Research (Volume 997)

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85-88

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https://doi.org/10.4028/www.scientific.net/AMR.997.85

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Online since:

August 2014

Authors:

Biao Yan*, Hong Yu Zhou

Keywords:

AAOF, ACOF, Detonation Characterization, Theoretical Chemical Calculate

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