Citation: Dong Ju ZHANG, Cheng Bu LIU. Density Functional Studies of the Reaction of Ytterbium Monocation with Fluoromethane: C-F Bond Activation and Electron-Transfer Reactivity[J]. Chinese Chemical Letters, ;2002, 13(4): 359-362. shu

Density Functional Studies of the Reaction of Ytterbium Monocation with Fluoromethane: C-F Bond Activation and Electron-Transfer Reactivity

Institution of Theoretical Chemistry, Shandong University, Ji nan 250100

Received Date: 25 July 2001

Fund Project: This work was supported by the National Science Foundation of Shandong Province (No. Z2000B02).

The potential energy surface and reaction mechanism corresponding to the reaction of ytterbium monocation with fluoromethane,which represents a prototype of the activation of C-F bond in fluorohydrocarbons by bare lanthanide cations,have been investigated for the first time by using density functional theory.A direct fluorine abstraction mechanism was revealed,and the related thermochemistry data were determined.The electron-transfer reactivity of the reaction was analyzed using the two-state model,and a strongly avoided crossing behavior on the transition state region was shown.The present results support the reaction mechanism inferred from early experimental data and the related thermochemistry data can provide a guide for further experimental researches.
- C-F bond activation,
- electron transfer,
- ytterbium monocation,
- fluoromethane,
- DFT
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