کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
585518 877915 2006 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical prediction of condensed phase heat of formation of nitramines, nitrate esters, nitroaliphatics and related energetic compounds
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی بهداشت و امنیت شیمی
پیش نمایش صفحه اول مقاله
Theoretical prediction of condensed phase heat of formation of nitramines, nitrate esters, nitroaliphatics and related energetic compounds
چکیده انگلیسی

An empirical approach is presented for calculation heats of formation of nitramines, nitrate esters, nitroaliphatics and related energetic compounds which contain at least one of the functional groups including N-NO2, C-ONO2 or nonaromatic C-NO2. This approach is based on elemental composition and various structural and functional group parameters of CaHbNcOd energetic compounds. Heat of formation for 78 nitrocompounds including nitramines, nitrate esters, nitroaliphatics and the data obtained is compared with experimental data. Root mean square (rms) of deviation for 19 well known of mentioned energetic compounds are also compared with complex quantum mechanical computations which show 23.8 and 21.3 kJ/mol for new and quantum mechanical methods, respectively. Predicted condensed phase heats of formation for remainder 59 energetic molecules with complex molecular structures have a rms deviation from experiment of 42.3 kJ/mol.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Hazardous Materials - Volume 136, Issue 2, 21 August 2006, Pages 145–150
نویسندگان
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