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Citation: Guo Jian-Xin, Wang Yan-Ni, Zhang Qi-Yuan. The Inner-sphere Electron Transfer from Benzenitrile Anion Radical to Carbon Dioxide[J]. Acta Physico-Chimica Sinica, ;1998, 14(03): 193-197. doi: 10.3866/PKU.WHXB19980301 shu

The Inner-sphere Electron Transfer from Benzenitrile Anion Radical to Carbon Dioxide

1.
State Key Laboratory for Structural Chemistry of Unstable and Stable species,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100080

Received Date: 16 June 1997
Available Online: 15 March 1998

The process of electron transfer (ET) from benzenitrile radical anion to carbon dioxide is studied by the quantum chemical semiempirical AM1 and ab initio methods on 3-21G and parlization 6-21G* levels. The results showed that the donor-to-acceptor distance in the precursor is 0.2728 nm for AM 1, 0.2479 nm for UHF/3-21G and 0.2769 nm for UHF/6-31G*. In such a short distance, the HOMO in donor and LUMO in acceptor will approach and overlap considerably, which correspondes to a nonneghgrble interaction between the donor and the acceptor. It showed that this ET reaction is not a simple out-sphere but rather an inner-sphere process, the violation of Marcus theory for this reaction can therefore be explained reasonabley. The binding energy of the Precursor is calculated to be 0. 19 eV for AM1 and 0.26 eV for ab initio 6-31G* level.
- Inner-sphere electron transfer,
- AMl,
- Ab initio method
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