کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417343 | 1506916 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Computational study of substituted 2,2â²-bi-1H-imidazole as high energetic materials
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Density functional theory (DFT) calculations were performed for a series of 2,2â²-bi-1H-imidazole derivatives. The B3LYP and B3P86 functionals with 6-311Gââ basis set were used. The heats of formation (HOFs) were predicted through designed isodesmic reactions. Calculated results show that the HOFs decrease as the -NO2 groups being replaced by -NF2, but the HOFs increase as the -NO2 groups being replaced by -N3. When the -NO2 groups are replaced by -NH2, the HOFs initially decrease then increase. As for the isomeric compounds, the HOFs decrease following the increase of the number of hydrogen bonds for the different substituent position. At B3LYP/6-311Gââ level, the HOF of 4,4â²-diamino-5,5â²-dinitro-2,2â²-bi-1H-imidazole is the smallest (125.2Â kJ/mol), and the HOF of 4,4â²,5,5â²-tetraazido-2,2â²-bi-1H-imidazole is the largest (1608.9Â kJ/mol). The magnitudes of intramolecular group interactions were predicted through the disproportionation energies. The Edisproportion of 4,4â²-diamino-5,5â²-dinitro-2,2â²-bi-1H-imidazole is â70.3Â kJ/mol and is the smallest among the title compounds, but that of 4,4â²,5,5â²-tetranitro-2,2â²-bi-1H-imidazole is the largest, which is 128.1Â kJ/mol. Thermal stabilities were evaluated via bond dissociation energies (BDE) at the UB3LYP/6-311Gââ level. The BDEZPE value for C-NO2 bond, 270.0Â kJ/mol in average, is the smallest compared to other types of bonds.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 907, Issues 1â3, 15 August 2009, Pages 29-34
Journal: Journal of Molecular Structure: THEOCHEM - Volume 907, Issues 1â3, 15 August 2009, Pages 29-34
نویسندگان
Yu-Fang Li, Zun-Yao Wang, Xue-Hai Ju, Xiao-Wei Fan,