Citation: YANG Jing. Competition between C-C and C-H Activation in Reactions of Neutral Nickel Atom with Cycloalkanes (n=3~7)[J]. Chinese Journal of Structural Chemistry, ;2014, 33(1): 122-134. shu

Competition between C-C and C-H Activation in Reactions of Neutral Nickel Atom with Cycloalkanes (n=3~7)

YANG Jing ^,

1.
Department of Chemistry, Tangshan Normal College, Tangshan 063000, China

Corresponding author: YANG Jing,
Received Date: 29 May 2013
Available Online: 11 October 2013
Fund Project: the 111 Project of China (No.B07012) (No.Z2011115) the Natural Science Foundation of Hebei Province (No.B2012105002) (No.B07012) the Research Foundation of Tangshan Administration of Science & Technology (121302011a) (No.B2012105002)the Research Foundation of Tangshan normal college (2013A04) for their support of this work (121302011a)

A theoretical investigation of the reaction mechanisms for C-H and C-C bond activation processes in the reaction of Ni with cycloalkanes C_nH_2n (n=3~7) is carried out. For the Ni+C_nH_2n (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 C_nH_2n (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 C_nH_2n (n=3~7).
- reaction mechanism,
- C-H bond activation,
- C-C bond activation,
- cycloalkanes,
- nickel atom
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