High-energy materials based on 1H-tetrazole and furoxan: Molecular design and screening

Zhang, Renfa; Xu, Xiaosong; Ma, Pengtao; Ma, Congming; Zhai, Diandian; Pan, Yong; Jiang, Juncheng

doi:10.1016/j.molstruc.2021.131900

Cited by 14 publications

(2 citation statements)

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“…The white area indicates that the ESP is basically 0, and the red and blue areas indicate the local maximum and minimum values of the effective surface of the ESP. respectively 24,25 . It can be seen that the positive ESP is mainly distributed on the methyl urotropine cation, and the negative ESP is mainly distributed on the perchloric acid anion, which may be due to the high electronegativity of perchloric acid and ions.…”

Section: Resultsmentioning

confidence: 95%

“…respectively. 24,25 It can be seen that the positive ESP is mainly distributed on the methyl urotropine cation, and the negative ESP is mainly distributed on the perchloric acid anion, which may be due to the high electronegativity of perchloric acid and ions. In addition, research shows that 26 the region with large positive ESP in the ESP histogram corresponds to the high electron defect region on the covalent bond in the molecular structure.…”

Section: Electrostatic Potentialmentioning

confidence: 99%

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One‐pot synthesis, thermal analysis, and density functional theory study of methyl urotropine perchlorate

Zhao,

Cao,

Chen

et al. 2023

J of Physical Organic Chem

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An energetic material methyl urotropine perchlorate (MUTP) was synthesized from urotropine, perchloric acid, and triethylenediamine. The single crystal structure of the energetic salt was characterized by X‐ray single crystal diffractometer. The results show that the single crystal of MUTP is an orthogonal crystal system with Pnma space group. The thermal decomposition process of MUTP was studied by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) technology. There were two exothermic peaks in TGA and DSC test, and the peak temperatures (Tp) were 261.61°C and 366.75°C, respectively. The thermal stability of MUTP was up to 247.10°C. Geometric optimization, frontier molecular orbitals, electrostatic potential (ESP), and weak interaction were explored by density functional theory using Gaussian 16. It is found that MUTP has a large energy gap (5.94 eV), which is larger than that of HMX (5.84 eV). The results of reduced density gradient method show that there are dense hydrogen bond interactions in MUTP with high electron density and intensity. In addition, a strong spatial repulsion is formed at the center of the cage.

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Section: Resultsmentioning

confidence: 95%