Citation: Yu Mei XING, Zheng Yu ZHOU, Ben Ni DU. DFT Calculations for Electron Transfer Bond-breaking Reaction of CH₃-X[J]. Chinese Chemical Letters, ;2001, 12(4): 347-350. shu

DFT Calculations for Electron Transfer Bond-breaking Reaction of CH₃-X

1.
Department of Chemistry, Qufu Normal University, Shandong Qufu 273165;
2.
Department of Chemistry, Nankai University, Tianjin 300071;
3.
State Key Laboratory of Crystal Materials, Shandong University, Shandong, Jinan 250100

Received Date: 25 September 2000

DFT/6-311+g^** level calculations are performed to study the electron transfer bond-breaking reaction of CH₃-X. The calculated values are in good agreement with the experimental results or the empirical model. Through analyzing the change of the energy and the charge density along the reaction path, the bond-breaking in ET reaction for CH₃X is investigated.
- Electron transfer,
- bond-breaking reaction,
- density functional theory (DFT),
- CH₃X.
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