Citation: Bu-Tong LI, Lu-Lin LI, Chuan YANG. Theoretical Study on Nitroso-Substituted Derivatives of Azetidine as Potential High Energy Density Compounds[J]. Chinese Journal of Structural Chemistry, ;2020, 39(4): 643-650. doi: 10.14102/j.cnki.0254-5861.2011-2501 shu

Theoretical Study on Nitroso-Substituted Derivatives of Azetidine as Potential High Energy Density Compounds

School of Chemistry and Materials Science, Guizhou Education University, Guiyang 051008, China

Corresponding author: Bu-Tong LI, libutong@hotmail.com
Received Date: 17 June 2019
Accepted Date: 11 September 2019

Fund Project: the Natural Science Foundation of Guizhou Province QKHPTRC[2018]5778-09the Natural Science Foundation of Guizhou Province QKHJC[2020]1Y038the Natural Science Foundation of Guizhou Education University 14BS017the Natural Science Foundation of Guizhou Education University 2019ZD001

Figures(1)

At the B3PW91/6-311+G(d,p)//MP2/6-311+G(d,p) level, molecular densities, detonation velocities, and detonation pressures of nitroso substituted derivatives of azetidine with their thermal stabilities were investigated to look for high energy density compounds (HEDCs). It was found that the azetidine derivatives had high heat of formation (HOF) and large bond dissociation energy (BDE). Intramolecular hydrogen bonds were located in three molecules (1, 4, and 5), and the molecular stability were improved markedly as well. For 5 and 6, the detonation performances (D= 9.36km/s and 10.80km/s, P= 44.42GPa and 60.70GPa, respectively) meet requirements as high energy density compounds. This work may provide basic information for further study of title compounds.
- high energy density compounds,
- Kamlet-Jacobs equation,
- azetidine derivatives
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