| Competition between C-C and C-H Activation in Reactions of Neutral Nickel Atom with Cycloalkanes （n = 3-7） |
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| 作者姓名： | YANG Jing |
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| 作者单位： | Department of Chemistry, Tangshan Normal College, Tangshan 063000, China |
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| 基金项目： | Supported by the National Natural Science Foundation of China （N0,20773014 and 2093300I ）, the Research Foundation of Education Bureau of Hehei Province （No. Z2011115）, the 111 Project of China （No. B07012）, the Natural Science Foundation of Hebei Province （No. B2012105002）, the Research Foundation of Tangshan Administration of Science ＆ Teclmology （121302011 a） and the Research Foundation of Tangshan normal college （2013A04） for their support of this work |
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| 摘 要： | A theoretical investigation of the reaction mechanisms for C-H and C-C bond activation processes in the reaction of Ni with cycloalkanes C,,H2. （n = 3-7） is carried out. For the Ni ＋ CnH2, （n = 3, 4） reactions, the major and minor reaction channels involve C-C and C-H bond activations, respectively, whereas Ni atom prefers the attacking of C-H bond over the C-C bond in CnH2n （n = 5=7）. The results are in good agreement with the experimental study. In all cases, intermediates and transition states along the reaction paths of interest are characterized, It is found that both the C-H and C-C bond activation processes are proposed to proceed in a one-step manner via one transition state. The overall C-H and C-C bond activation processes are exothermic and involve low energy barriers, thus transition metal atom Ni is a good mediator for the activity of cycloalkanes CnH2n （n = 3 -7）.
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| 关 键 词： | 过渡金属原子 活化过程 反应机制 环烷烃 中性镍 CC 竞争 反应通道 |
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