کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395380 | 1505662 | 2011 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The interaction between D3h-C74 and fluorine
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
This study investigates the interaction between C74 (D3h) and fluorine, and the potential energy surface of C74F radical. Our findings show that there are nine distinct isomers of C74F on the surface. The calculations on the structures and energies are further discussed thermodynamically using the density function theory method at the B3LYP/3-21G (d) level. In addition, the transition states, as well as reaction pathways of F transferring between different key points on C74 representative patch, are given to explore the possible reaction mechanism. Finally, the stability of C74F2 is discussed through the density functional-theory.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 963, Issues 2â3, February 2011, Pages 314-318
Journal: Computational and Theoretical Chemistry - Volume 963, Issues 2â3, February 2011, Pages 314-318
نویسندگان
Ce Hao, Hongjiang Li, Lijuan Guo, Shenmin Li, Jieshan Qiu,