کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
582287 | 1453163 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The heats of formation in a series of nitroester energetic compounds: A theoretical study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
بهداشت و امنیت شیمی
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چکیده انگلیسی
Quantum chemical calculations are used to compute the heats of formation (HOFs) for 24 nitroester (NE) energetic compounds in which only 5 nitroester energetic compounds have the available experimental heats of formation. The heats of formation of the five compounds are calculated from isodesmic reactions by employing the hybrid density functional theory (DFT) (B3LYP, B3PW91, and B3P86) methods with 6-31G** and 6-311G** basis sets. It is demonstrated that B3PW91/6-31G** method can yield reliable HOFs, which has the mean absolute deviation of 1.1Â kcal/mol. The HOFs of other 19 nitroester energetic compounds are calculated by using B3PW91/6-31G** method. Through the analysis of the calculated result, it is found that the computed heat of formation decreases when the number of methylene (CH2) group increases for normal chain nitroester compounds. The further study shows that our results about gas-phase heats of formation of nitroester compounds are better than the results of Muthurajan et al. [H. Muthurajan, R. Sivabalan, M.B. Talawar, M. Anniyappan, S. Venugopalan, Prediction of heat of formation and related parameters of high energy materials, J. Hazard. Mater. A133 (2006) 30-45], and Byrd Edward and Rice Betsy [F.C. Byrd Edward, M. Rice Betsy, Improved prediction of heats of formation of energetic materials using quantum mechanical calculations, J. Phys. Chem. A 110 (2006) 1005-1013]. In addition, the condensed phase heat of formation of the nitroester compounds are computed through the same method of Byrd Edward and Rice Betsy.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Hazardous Materials - Volume 165, Issues 1â3, 15 June 2009, Pages 372-378
Journal: Journal of Hazardous Materials - Volume 165, Issues 1â3, 15 June 2009, Pages 372-378
نویسندگان
Xiaohong Li, Zhengxin Tang, Xianzhou Zhang, Xiangdong Yang,