کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395336 | 1505661 | 2011 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Novel potential high-nitrogen-content energetic compound: Theoretical study of diazido-tetrazole (CN10)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Five novel diazido-substituted tetrazole tautomers/rotamers (CN10) of 1,5-diazido-tetrazole and 2,5-diazido-tetrazole were devised. The molecular geometries were fully optimized at B3LYP/6-311++G(d) level. The electronic structures, harmonic vibrational frequencies and thermodynamic properties were investigated for the optimized structure at the same level. The order of stability predicted at MP2/6-311++G(d) level were IIIÂ >Â IVÂ >Â VÂ >Â IÂ >Â II. Finally, the detonation performance was compared with that of TNT and RDX explosives. The results show that CN10 could be a novel potential high energetic density compounds (HEDC) candidate when it is successfully synthesized.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 964, Issues 1â3, March 2011, Pages 291-297
Journal: Computational and Theoretical Chemistry - Volume 964, Issues 1â3, March 2011, Pages 291-297
نویسندگان
Jian-Guo Zhang, Xiao-Qing Niu, Shao-wen Zhang, Tong-Lai Zhang, Hui-Sheng Huang, Zun-Ning Zhou,