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

Nitromethane (NM, CH 3 NO 2 ) is a widely studied energetic material, and its decomposition mechanism attracts great interest. In this work, bimolecular reactions between NO 2 and nine intermediates generated during the decomposition of NM were investigated by computational chemistry methods. The me...

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Bibliographic Details
Published inJournal of molecular modeling Vol. 23; no. 2; pp. 1 - 6
Main Authors Zhang, Ji-Dong, Zhang, Li-Li, Cheng, Xin-Lu
Format Journal Article
LanguageEnglish
Published Berlin/Heidelberg Springer Berlin Heidelberg 01.02.2017
Springer Nature B.V
Subjects
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computational chemistry
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Decomposition
Decomposition reactions
Molecular Medicine
Nitrogen dioxide
Nitromethane
Original Paper
Theoretical and Computational Chemistry
NO
Pyrolysis
Nitromethane
Reaction
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Summary:Nitromethane (NM, CH 3 NO 2 ) is a widely studied energetic material, and its decomposition mechanism attracts great interest. In this work, bimolecular reactions between NO 2 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 NO 2 loss during the decomposition of NM.
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ISSN:1610-2940
0948-5023
0948-5023
DOI:10.1007/s00894-017-3231-1