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

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Abstract 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.

Key words： high energy density compounds Kamlet-Jacobs equation azetidine derivatives

Received: 17 June 2019 Published: 13 April 2020

Fund:This work was supported by the Natural Science Foundation of Guizhou Province (Nos. QKHPTRC[2018]5778-09 and QKHJC[2020]1Y038) and the Natural Science Foundation of Guizhou Education University (Nos. 14BS017 and 2019ZD001).

Corresponding Authors: libutong@hotmail.com E-mail: libutong@hotmail.com

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	LI Bu-Tong
	LI Lu-Lin
	YANG Chuan

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LI Bu-Tong,LI Lu-Lin,YANG Chuan. 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.

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http://manu30.magtech.com.cn/jghx/EN/ OR http://manu30.magtech.com.cn/jghx/EN/Y2020/V39/I4/643

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