کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375996 | 1504310 | 2008 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Dinitraminic acid (HDN) isomerization and self-decomposition revisited
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Density functional theory (DFT) and the ab initio based CBS-QB3 method have been used to study possible decomposition pathways of dinitraminic acid HN(NO2)2 (HDN) in gas-phase. The proton transfer isomer of HDN, O2NNN(O)OH, and its conformers can be formed and converted into each other through intra- and intermolecular proton transfer. The latter has been shown to proceed substantially faster via double proton transfer. The main mechanism for HDN decomposition is found to be initiated by a dissociation reaction, splitting of nitrogen dioxide from either HDN or the HDN isomer. This reaction has an activation enthalpy of 36.5Â kcal/mol at the CBS-QB3 level, which is in good agreement with experimental estimates of the decomposition barrier.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 348, Issues 1â3, 2 June 2008, Pages 53-60
Journal: Chemical Physics - Volume 348, Issues 1â3, 2 June 2008, Pages 53-60
نویسندگان
Martin Rahm, Tore Brinck,