کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9674384 | 1453205 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
An ab initio study on ethylenedinitramine and its monovalent ions
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
بهداشت و امنیت شیمی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: An ab initio study on ethylenedinitramine and its monovalent ions An ab initio study on ethylenedinitramine and its monovalent ions](/preview/png/9674384.png)
چکیده انگلیسی
An explosive material, ethylenedinitramine (EDNA), its mono and di aci forms, as well as its monovalent cation and anion forms have been considered for 6-31G (UHF) type ab initio quantum chemical treatment in order to investigate the stability of EDNA in the neutral form and when charges develop on it exposed to electrical fields during the storage, handling or explosion process. The calculations indicate stable species. The aci forms are less stable than EDNA itself and the anion form is more stable than the neutral and cation forms. Although, the charge development is accompanied by some elongation or contraction of bonds and deviation of bond angles also as compared to the neutral state, no bond rapture occurs.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Hazardous Materials - Volume 118, Issues 1â3, 14 February 2005, Pages 67-73
Journal: Journal of Hazardous Materials - Volume 118, Issues 1â3, 14 February 2005, Pages 67-73
نویسندگان
Lemi Türker,