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A theoretical investigation of the reaction mechanisms for C-H and C-C bond activation processes in the reaction of Ni with cycloalkanes Cn H2n(n = 3~7) is carried out.For the Ni + Cn H2n(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 Cn H2n(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 Cn H2n(n = 3~7).
A theoretical investigation of the reaction mechanisms for CH and CC bond activation processes in the reaction of Ni with cycloalkanes Cn H2n (n = 3-7) is carried out. For the Ni + Cn H2n (n = 3,4) reactions, the major and minor reaction channels involve CC and CH bond activations, respectively, respectively, Ni atom prefers the attacking of CH bond over the CC bond in Cn H2n (n = 5-7). The results are in good agreement with the experimental study. all cases, intermediates and transition states along the reaction paths of interest are characterized. It is found that both both CH and CC bond activation processes are proposed to proceed in one-step mode. One-way transition. The overall CH and CC bond activation processes are exothermic and involve low energy barriers, thus transition metal atom Ni is a good mediator for the activity of cycloalkanes Cn H2n (n = 3-7).