کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417804 | 1506933 | 2008 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study on the pyrolysis of azobenzene and complex of azobenzene/NO2
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The (U)MP2/6-311+Gâ//(U)HF/6-31Gâ strategy was used to study the thermal decomposition mechanism of azobenzene and its complex with two NO2 radicals. The calculated results showed that the initial thermal decomposition of azobenzene mainly involved the homolytic fission of the CN bond. There existed an interaction between azobenzene and NO2. The geometry of the azobenzene in the complex changed significantly. Comparison of the activation energies indicated that the nitrobenzene and N2 should be the pyrolytic products of the complex. The bond dissociation energy of CNO2 bond for nitrobenzene was higher than that of NNO2, CNO2, and ONO2 bonds for some traditional nitro explosives. The pyrolysis characteristic of azobenzene in the NO2 environment can be used to modify the exothermic redox reaction pathways of NO2 radicals in the thermal decomposition of explosives and propellants.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 868, Issues 1â3, 15 November 2008, Pages 50-54
Journal: Journal of Molecular Structure: THEOCHEM - Volume 868, Issues 1â3, 15 November 2008, Pages 50-54
نویسندگان
Luoxin Wang, Xinlin Tuo, Xiaogong Wang,