کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418525 | 1506950 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The interaction between oxygen atom and C36 (D6h)
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The interaction between oxygen atom and C36 (D6h) has been investigated by the density function theory method at B3LYP/6-31G level. The calculated potential energy surface of C36O shows that there are eight possible stable isomers, of which the structures and energies are further discussed thermodynamically and kinetically. In addition, the transition states, as well as reaction pathways of oxygen transfer between different key points on C36 (D6h) representative patch are given to explore possible reaction mechanism.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 851, Issues 1â3, 28 February 2008, Pages 342-347
Journal: Journal of Molecular Structure: THEOCHEM - Volume 851, Issues 1â3, 28 February 2008, Pages 342-347
نویسندگان
Chen Liang, Jin Yang, Ce Hao, Shenmin Li, Yang Li, Yingfu Jin,