Theoretical prediction of the reaction of s-triazine with nitrate radical: a new possible route to generate oxy-s-triazine.
J Chem Phys
; 137(21): 214317, 2012 Dec 07.
Article
em En
| MEDLINE
| ID: mdl-23231241
ABSTRACT
Oxy-s-triazine (OST) is one of the important Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) decomposition products, while it is yet not fully clear how it is formed up to now. The study systematically investigates the reaction of s-triazine (TAZ) with nitrate radical (NO(3)) using computational chemistry methods, for which three entrance channels are devised, resulting in the formation of four isomers of OST. Based on the analysis of the barrier heights and the reaction exothermicities, the pathway to form OST3 through hydrogen atom abstraction and rebound mechanism is likely to be the main channel in the reactions of TAZ with NO(3) radical. Our study puts forward a new possible route to generate OST.
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Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Ano de publicação:
2012
Tipo de documento:
Article