Approaching and bond breaking energies in the C-H activation and their application in catalyst design.
J Phys Chem A
; 115(5): 904-10, 2011 Feb 10.
Article
em En
| MEDLINE
| ID: mdl-21226508
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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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2011
Tipo de documento:
Article