Citation: Bu-Tong LI, Lu-Lin LI, Chuan YANG. Computational Study of Azide-oxirane as High-energy-density Materials[J]. Chinese Journal of Structural Chemistry, ;2020, 39(7): 1261-1265. doi: 10.14102/j.cnki.0254–5861.2011–2587 shu

Computational Study of Azide-oxirane as High-energy-density Materials

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

Corresponding author: Bu-Tong LI, libutong@hotmail.com
Received Date: 29 August 2019
Accepted Date: 1 November 2019

Fund Project: the Natural Science Foundation of Guizhou Education University 14BS017the Natural Science Foundation of Guizhou Province QKHPTRC[2018]5778-09

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The azide oxiranes were studied at the CCSD(T)/cc-PVDZ//MP2/cc-PVDZ level in this paper. The sublimation enthalpies and heats of formation both in gas phase and solid state were calculated. The thermodynamics stability was predicted by using the bond dissociation energy and characteristic height, through which all title compounds are confirmed to be more stable than hexanitrohexaazaisowurtzitane (CL-20) and A, B₁ and D are less sensitive than hexahydro-1, 3, 5, -trinitro-1, 3, 5-triazine (RDX). Furthermore, the detonation property was measured by the specific impulse. The detonation performance of the title compounds is comparable to that of RDX. Our results can provide basic information for the molecular design of novel high-energy-density compounds.
- high-energy-density materials,
- specific impulse,
- isodesmic reactions
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