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Density functional calculation on a high energy density compound having the formula C2OH4−n (NO2) n

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Abstract

A series of ethylene oxide derivations, C2OH4–n (NO2) n (x = 1–4), has been designed computationally. We calculated the heats of formation (HOFs), bond dissociation energy (BDE), and explosive performances (detonation velocity and detonation pressure) of the title compounds by using density functional theory with 6-311G** basis set. The results show that most of ethylene oxide derivations have positive HOFs values except I. All the calculated BDE and the bond dissociation energies without zero-point energy corrections (BDE0) are larger than 200 kJ mol−1, which indicate that all the ethylene oxide derivations have good thermal stabilities. The explosive performances of most of ethylene oxide derivations would rank up with cyclotrimethylenetrinitramine (RDX). The results have not only shown that these compounds may be used as high energy density compounds, but also provide some useful information for further syntheses.

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Acknowledgments

This study was supported by the Natural Science Foundation of Shanxi Province (No. 2010021009-2), the Natural Science Foundation of China (No. 20871077), the Research Project Supported by Shanxi Scholarship Council of China (No. 201063), and the Natural Science Foundation of Shanxi Normal University.

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Authors and Affiliations

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen, 041004, China

    Weijie Chi, Lulin Li, Butong Li & Haishun Wu

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  1. Weijie Chi
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  2. Lulin Li
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  3. Butong Li
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  4. Haishun Wu
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Correspondence to Butong Li.

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Chi, W., Li, L., Li, B. et al. Density functional calculation on a high energy density compound having the formula C2OH4−n (NO2) n . Struct Chem 23, 1837–1841 (2012). https://doi.org/10.1007/s11224-012-9992-3

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  • DOI: https://doi.org/10.1007/s11224-012-9992-3

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