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The interaction between C28 (Td) and X (X=H and F) |
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| Authors: | Xuefei Zhao Ping Lü Ce Hao Shenmin Li Jieshan Qiu |
| Affiliation: | aState Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, People's Republic of China bDepartment of Applied Chemistry, Anshan University of Science and Technology, Anshan 114002, People's Republic of China cVirtual Laboratory of Computational Chemistry, CNIC, Chinese Academy of Sciences, Beijing, P.R. China dDepartment of Chemistry and Chemical Engineering, Dalian University, Dalian 116622, PR China |
| Abstract: | Hydrogen and fluorine addition reactions with C28(Td) have been investigated by the density function theory method at B3LYP/6-31G level. The interaction potential between C28(Td) and atom X (X=H and F) shows that there are three possible stable isomers of C28(Td)X (X=H and F) and the average binding energy calculations suggest that C28(Td)H4 is the most stable hydrogen adduct among C28(Td)Hn (n=1–28). Furthermore, by comparisons of the energy between C28(Td)H and C28(Cs)H we found that the former are more stable than the later, and the structural and energy analysis further indicate that C28(Cs)H is only with a small distortion of C28(Td)H symmetry. In addition, the transition states, as well as reaction pathways of X transfer reactions between different key points on C28(Td) representative patch are given to explore the possible reaction mechanism. |
| Keywords: | Binding energy Potential energy surface Representative patch Density functional theory |
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