کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
581801 | 1453161 | 2009 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A DFT study on nitrotriazines
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
بهداشت و امنیت شیمی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
In this study, all possible mono-, di- and tri-nitro-substituted triazine compounds have been considered as potential candidates for high-energy density materials (HEDMs) by using quantum chemical treatment. Geometric and electronic structures, thermodynamic properties and detonation performances of these nitro-substituted triazines have been systematically studied using density functional theory (DFT, B3LYP) at the level of 6-31G(d,p), 6-31+G(d,p), 6-311G(d,p), 6-311+G(d,p) and cc-pVDZ basis sets. Moreover, thermal stabilities have been evaluated from the homolytic bond dissociation energies (BDEs). Detailed molecular orbital (MO) investigation has been performed on these potential HEDMs. According to the results of the calculations, mono-, di- and tri-nitro-substituted derivatives of symmetric 1,3,5-triazine have been found to be more stable than their 1,2,3 and 1,2,4 counterparts.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Hazardous Materials - Volume 167, Issues 1â3, 15 August 2009, Pages 440-448
Journal: Journal of Hazardous Materials - Volume 167, Issues 1â3, 15 August 2009, Pages 440-448
نویسندگان
Lemi Türker, Taner Atalar, Selçuk GümüÅ, Yakup Ãamur,