کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416555 | 1506892 | 2010 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Prediction of crystalline densities of polynitro arenes for estimation of their detonation performance based on quantum chemistry
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Thirty nitro aromatic compounds are studied using the density functional theory B3LYP method with six basis sets (3-21G, 6-31G, 6-31Gâ, 6-31Gââ, 6-311Gâ and 6-31+Gââ) and semiempirical PM3 method. Based on the geometries optimized at various theoretical levels, the molecular volumes and densities are calculated. Compared with the experimental results, the densities estimated by the PM3 and B3LYP/3-21G methods are all systematically larger, and that obtained with the other five basis sets are better and quite accurate. Considering that a larger basis set demands more computer resource, B3LYP/6-31G or 6-31Gâ is recommended for rapid and reliable prediction of crystalline densities. The effect of various groups on the densities is discussed. Based on the theoretical densities, it is possible to estimate the detonation properties, which will be helpful to rapidly and effectively design and screen promising candidates of high energy density materials (HEDMs).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 953, Issues 1â3, 15 August 2010, Pages 163-169
Journal: Journal of Molecular Structure: THEOCHEM - Volume 953, Issues 1â3, 15 August 2010, Pages 163-169
نویسندگان
Gui-xiang Wang, Xue-dong Gong, Yan Liu, Hong-chen Du, He-ming Xiao,