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Theoretical studies of some bimolecular reactions during the decomposition of CH3NO2: reactions between NO2 and nine intermediates

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Abstract

Nitromethane (NM, CH3NO2) is a widely studied energetic material, and its decomposition mechanism attracts great interest. In this work, bimolecular reactions between NO2 and nine intermediates generated during the decomposition of NM were investigated by computational chemistry methods. The mechanisms of the reactions were analyzed. The results revealed that these reactions possess small barriers and can easily occur, so they may be responsible for NO2 loss during the decomposition of NM.

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Acknowledgements

This project was supported by the National Natural Science Foundation of China (no. 21363019) and the Science and Technology Innovation Team Construction Project of Xinjiang Uygur Autonomous Region of China (no. 2014751001).

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Authors and Affiliations

  1. Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, Yili Normal University, Yining, 835000, People’s Republic of China

    Ji-Dong Zhang & Li-Li Zhang

  2. Key Laboratory of Ecophysics and Department of Physics, School of Science, Shihezi University, Shihezi, 832000, People’s Republic of China

    Ji-Dong Zhang

  3. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, People’s Republic of China

    Xin-Lu Cheng

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  1. Ji-Dong Zhang
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  2. Li-Li Zhang
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Correspondence to Ji-Dong Zhang.

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Zhang, JD., Zhang, LL. & Cheng, XL. Theoretical studies of some bimolecular reactions during the decomposition of CH3NO2: reactions between NO2 and nine intermediates. J Mol Model 23, 62 (2017). https://doi.org/10.1007/s00894-017-3231-1

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  • DOI: https://doi.org/10.1007/s00894-017-3231-1

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