کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395332 | 1505661 | 2011 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT molecular orbital calculations of initial step in decomposition pathways of TNAZ and some of its derivatives with -F, -CN and -OCH3 groups
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: DFT molecular orbital calculations of initial step in decomposition pathways of TNAZ and some of its derivatives with -F, -CN and -OCH3 groups DFT molecular orbital calculations of initial step in decomposition pathways of TNAZ and some of its derivatives with -F, -CN and -OCH3 groups](/preview/png/5395332.png)
چکیده انگلیسی
1,3,3-Trinitroazetidine (TNAZ) and its derivatives are highly desirable energetic compounds, which can be used in explosive and/or propellant formulations. In this paper, the quantities of activation barriers, enthalpies, entropies and free energies of a few initial steps in the decomposition pathways of TNAZ and some of its derivatives with -F, -CN and -OCH3 groups have been computed by means of DFT with B3LYP/6-31G** model. The initial decomposition pathways including NO2 fission, HONO elimination and direct ring-opening reaction are investigated. For all of molecules, the results essentially confirm that the N-NO2 fission is the convenient pathway in the kinetics and thermodynamic properties of their decomposition.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 964, Issues 1â3, March 2011, Pages 262-268
Journal: Computational and Theoretical Chemistry - Volume 964, Issues 1â3, March 2011, Pages 262-268
نویسندگان
Mohsen Oftadeh, Masoud Hamadanian Khozani, Mahshid Radhoosh, Mohammad Hossein Keshavarz,