Structural stability and initial decomposition mechanisms of BTF crystals induced by vacancy defects: a computational study

Ji, Jincheng; Zhu, Weihua

doi:10.1039/d2ce00503d

Cited by 8 publications

(5 citation statements)

References 30 publications

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“…Unlike the substitued trimerized furoxan structures, BTF is totally constructed by the trimerizing furoxan skeleton. Many computational studies towards the decomposition of BTF have been reported which designed various possible small fragments, leading to different proposed mechanisms [41–43]. According to our experiment results, CO, N 2 , NO, CO 2 and [C 2 N 2 ] were the main fragments detected.…”

Section: Resultsmentioning

confidence: 63%

Thermal chemistry and decomposition behaviors of energetic materials with trimerizing furoxan skeleton

Zhou,

Huang,

Zhang

et al. 2024

Propellants Explo Pyrotec

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Trimerizing furoxans are ideal molecular skeletons for the construction of high energetic substances due to their compact structures and high enthalpy of formations. To explore and compare the thermal behaviors of energetic materials with tandem trimerizing furoxan molecular skeleton, we reported the first systematic research on the thermochemical behaviors and decomposition mechanism of 3,4‐bis(3‐fluorodinitromethylfuroxan‐4‐yl)furoxan (BFTF), 3,4‐bis(3‐cyanofurazan)furazan oxide (BCTFO) and benzotrifuroxan (BTF). According to the research results of the DSC‐TG experiments, both the substituted furoxan based energetic compounds (BCTFO and BFTF) exhibited low melting points and complicated thermal decomposition behaviors around 240 °C, while the melting point of unsubstituted furoxan (BTF) was much higher. Their detailed decomposition mechanisms were proposed based on the experimental results through tandem techniques including in‐situ FTIR spectroscopy method and DSC‐TG‐FTIR‐MS quadruple technology, which indicated that the cleavage of substituent would trigger the decompositions of BFTF and the decomposition of trimerizing furoxan skeletons almost synchronous occurrence with substituents in BCTFO. The self‐oxidation‐reduction of the linear and annular trimerizing furoxans lead to similar decomposition fragmented small molecule products.

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Section: Resultsmentioning

confidence: 63%

Thermal chemistry and decomposition behaviors of energetic materials with trimerizing furoxan skeleton

Zhou,

Huang,

Zhang

et al. 2024

Propellants Explo Pyrotec

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show abstract

“…Unlike the substitued trimerized furoxan structures, BTF is totally constructed by the trimerizing furoxan skeleton. Many computational studies towards the decomposition of BTF have been reported which designed various possible small fragments, leading to different proposed mechanisms [36][37][38] . According to our experiment results, CO, N 2 , NO, CO 2 and [C 2 N 2 ] were the main fragments detected.…”

Section: Resultsmentioning

confidence: 99%

Thermal Chemistry and Decomposition Behaviors of Energetic Materials with Trimerizing Furoxan Skeleton

Zhou,

Zhang,

Zhai

et al. 2024

Preprint

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Trimerizing furoxans are ideal molecular skeletons for the construction of high energetic substances due to their compact structures and high enthalpy of formations. Herein, we reported the first systematic research on the thermochemical behaviors and decomposition mechanism of energetic trimerizing furoxan structures of 3,4-bis(3-fluorodinitromethylfuroxan-4-yl)furoxan (BFTF), 3,4-bis(3-cyanofurazan)furazan oxide (BCTFO) and benzotrifuroxan (BTF). Both the substituted furoxan based energetic compounds (BCTFO and BFTF) exhibited low melting points and complicated thermal decomposition behaviors, while the melting point of unsubstituted furoxan (BTF) was much higher. Their detailed mechanism were proposed based on the experimental results through in-situ FTIR spectroscopy method and DSC-TG-FTIR-MS quadruple technology, which indicated that the cleavage of substituent would trigger the decompostions of BFTF and the decompostion of trimerizing furoxan skeletons almost synchronous occurrence with substituents in BCTFO. The self-oxidation-reduction of the linear and annular trimerizing furoxans lead to similar decomposition fragmented small molecule products.

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“…In addition, when a vacancy was introduced into the BTF molecule, the decomposition path of the BTF molecule was not changed, but its decomposition rate was changed. 13 The SCC-DFTB method combined with the multi-scale shock technique (MSST) was used to investigate the microscopic dynamic response and initial decomposition of the β-HMX (100) surface with molecular vacancies under shock wave conditions by He et al 14 and they found that the HMX molecules around the vacancy have high chemical reactivity, which trigger the initial decomposition.…”

Section: Introductionmentioning

confidence: 99%

Theoretical studies on dynamic properties and intermolecular interactions of 2,4-dinitroimidazole crystals with different impurity defects

Mei,

Ji,

Sun

et al. 2024

CrystEngComm

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Structural stability and initial decomposition mechanisms of BTF crystals induced by vacancy defects: a computational study

Abstract: Density functional tight binding (DFTB) and DFTB-based molecular dynamics (DFTB-MD) were used to study the effects of vacancy defects on the structure, stability, and initial decomposition mechanisms of condensed phase...

Cited by 8 publications

References 30 publications

Thermal chemistry and decomposition behaviors of energetic materials with trimerizing furoxan skeleton

Thermal chemistry and decomposition behaviors of energetic materials with trimerizing furoxan skeleton

Thermal Chemistry and Decomposition Behaviors of Energetic Materials with Trimerizing Furoxan Skeleton

Theoretical studies on dynamic properties and intermolecular interactions of 2,4-dinitroimidazole crystals with different impurity defects

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