Literature DB >> 17181358

Is NO3 formed during the decomposition of nitramine explosives?

Karl K Irikura1, Russell D Johnson.   

Abstract

Quantum chemistry calculations reveal that it is both thermodynamically and kinetically feasible for NO2 to be oxidized by RDX (1,3,5-trinitrohexahydro-s-triazine) or its initial decomposition products. Thus, NO3 (nitrate radical) may be produced during the thermal decomposition of RDX and other nitramines. However, experimental studies of the gaseous products, by mass spectrometry and microwave spectroscopy, have never detected NO3. This fact is reconciled with the calculations by noting that (1) the electron-impact, positive-ion mass spectrum of NO3 shows little parent ion, (2) NO3 lacks a permanent electric dipole moment and is therefore invisible to microwave spectroscopy, and (3) NO3 is quite reactive. Further experiments are encouraged and could lead to a new method for detecting concealed nitramines.

Entities:  

Year:  2006        PMID: 17181358     DOI: 10.1021/jp065611d

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  2 in total

1.  Theoretical study of the reaction mechanism of CH₃NO₂ with NO₂, NO and CO: the bimolecular reactions that cannot be ignored.

Authors:  Ji-Dong Zhang; Li-Hua Kang; Xin-Lu Cheng
Journal:  J Mol Model       Date:  2015-01-24       Impact factor: 1.810

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

Authors:  Ji-Dong Zhang; Li-Li Zhang; Xin-Lu Cheng
Journal:  J Mol Model       Date:  2017-02-08       Impact factor: 1.810

  2 in total

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