کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417591 | 1506932 | 2008 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A theoretical study on the structure and properties of DPO (2,5-dipicryl-1,3,4-oxadiazole)
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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: A theoretical study on the structure and properties of DPO (2,5-dipicryl-1,3,4-oxadiazole) A theoretical study on the structure and properties of DPO (2,5-dipicryl-1,3,4-oxadiazole)](/preview/png/5417591.png)
چکیده انگلیسی
DPO (2,5-dipicryl-1,3,4-oxadiazole) is optimized to obtain its molecular geometry and electronic structure at the DFT-B3LYP/6-31G* level. It is found that DPO molecule exist good conjugation property, symmetry (C2) and thermal stability. The assigned infrared spectrum is obtained and is used to compute the thermodynamic properties based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics. The gradients of Cp,m0 and Sm0 to the temperature decrease, but that of Hm0 increases as the temperature increases. Detonation velocity (D) and pressure (P) are evaluated using the modified Kamlet-Jacobs equations based on the calculated density (Ï) and heat of formation. Thermal stability and the pyrolysis mechanism of DPO are investigated by calculating the bond dissociation energies (BDE) at the unrestricted B3LYP/6-31G* level. It is found that the trigger bonds of DPO are possibly C-O, C-NO2 and N-N bonds.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 869, Issues 1â3, 30 November 2008, Pages 98-104
Journal: Journal of Molecular Structure: THEOCHEM - Volume 869, Issues 1â3, 30 November 2008, Pages 98-104
نویسندگان
Gui-xiang Wang, Chun-hong Shi, Xue-dong Gong, He-ming Xiao,