THEORETICAL CALCULATIONS ABOUT THE THERMAL STABILITY AND DETONATION CHARACTER OF NITRAMINO-SUBSTITUTED PYRROLE

AUTOR(ES)

Li, Butong; Li, Lulin; Wang, Yu

FONTE

Quím. Nova

DATA DE PUBLICAÇÃO

2020-03

RESUMO

A series of nitramino-derivatives of pyrrole were designed through introducing the nitramino group into pyrrole ring to look for high-energy-density compounds. The molecular stabilities are explored thoroughly based on the calculated heats of formation, bond dissociation energy, and bond order at the B3PW91/6-311+G(d,p) level. The results indicated that the molecules designed in this paper have enough stability not only thermally but also kinetically. To evaluate the potential application as high-energy-density compounds, the detonation velocity and detonation pressure are calculated by using the Kamlet-Jacobs equation. Based on the calculation both of stability and detonation characters, four nitramino-derivatives of pyrrole (D1: 2,3-trinitramino-1H-pyrrole, D2: 2,3,4-trinitramino-1H-pyrrole, D3: 2,3,5-trinitramino-1H- pyrrole and E: 2,3,4,5- tetranitramino- 1H-pyrrole) are screened out as potential high-energy-density molecules for further study.

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