title: Approaching and bond breaking energies in the C-H activation and their application in catalyst design.
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.
authors.affiliation: Department of Chemistry, Zhejiang University, Hangzhou, People's Republic of China.
authors.forename: Xingbang
authors.initials: X
authors.lastname: Hu
authors.forename: Haoran
authors.initials: H
authors.lastname: Li
authors.forename: Tao
authors.initials: T
authors.lastname: Wu