Approaching and bond breaking energies in the C-H activation and their application in catalyst design |
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Authors: | Hu Xingbang Li Haoran Wu Tao |
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Institution: | Department of Chemistry, Zhejiang University, Hangzhou, People's Republic of China. |
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Abstract: | It was found that the C-H activation barrier can be divided into two parts: C-H approaching and bond breaking energies. The C-H approaching process starts from the reactant and ends at a cross-point structure which is followed by the C-H breaking process. This finding was proved by the intrinsic reaction coordinate (IRC) analysis, vibration frequency (VF) analysis, atom-centered density matrix propagation (ADMP) calculation, and potential energy surface (PES) scan. Further research revealed that the C-H bond breaking energy was related to the electronic structure of the catalyst and the C-H bond dissociation energy of the substrate, whereas the C-H approaching energy was highly relative with the interaction between the substrate and catalyst. These results may be helpful in designing a more effective catalyst. |
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