Theoretical Study on Nitroimine Derivatives of Azetidine as High-Energy-Density Compounds

• Autorzy: Li Bu-tong , Li Lu-lin

Identyfikatory

DOI

10.22211/cejem/119139

• Języki publikacji: EN

Abstrakty

EN

A series of derivatives of azetidine were designed by stepwise replacing the hydrogen atoms of azetidine with nitroimine groups. At the G3MP2 level, the heats of formation (HOFs), bond dissociation energies (BDEs), molecular densities (ρ0), detonation velocities (D), and detonation pressures (P) of the nitroimine-substituted azetidines were investigated to look for high-energy-density compounds (HEDCs). It was found that the nitroimine-substituted azetidines have high HOFs and large BDEs, and sufficient thermal and kinetic stability. Furthermore, the covalent bond strength in the four-membered ring, accompanied by intramolecular hydrogen bonds, are the determining factors for isomer stability. Based on our calculations, derivatives E and F have better detonation performance than RDX and can be regarded as potential high-energy-density compounds. This work may provide basic information for further study of the title compounds.

Słowa kluczowe

EN

high-energy-density compounds; Kamlet-Jacobs equations; azetidin derivatives

• Czasopismo: Central European Journal of Energetic Materials
• Rocznik: 2020
• Tom: Vol. 17, no. 1
• Strony: 107--118
• Opis fizyczny: Bibliogr. 34 poz., rys., tab.

Twórcy

autor

Li Bu-tong

• School of Chemistry and Materials Science, Guizhou Education University, Guiyang 550018, China

autor

Li Lu-lin

• School of Chemistry and Materials Science, Guizhou Education University, Guiyang 550018, China

Bibliografia

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Uwagi

Opracowanie rekordu ze środków MNiSW, umowa Nr 461252 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2020).