自由基-氟代烯烃加成反应活性的理论研究

doi:10.3866/PKU.WHXB19980206

Acta Phys. -Chim. Sin. ›› 1998, Vol. 14 ›› Issue (02): 127-130.doi: 10.3866/PKU.WHXB19980206

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Theoretical Study of the Reactivity of the Addition of Radicals to Fluoro-ethylenes

Wang Gui-Chang, Pan Yin-Ming, Cai Zun-Sheng, Zhao Xue-Zhuang

Chemistry Department of Nankai University,Tianjin 300071

Received:1997-04-23 Revised:1997-08-04 Published:1998-02-15
Contact: Zhao Xue-Zhuang

Abstract

Abstract:

In this paper the reactivity of radical -- molecular addition reaction is studied interms of AM1 semi- empirical method and the Lewis acid- base theory. The results suggest thatthe reactivity of such reactions is determined mainly by the perturbation energy between the tworeactants while the electrostatic energy between charges has only a small effect on it. In addition,it is found that there is a strong interaction between the two reaction center atoms.

Key words: Addition reaction, Activation energy, AMl, Lewis acid-base theory

Wang Gui-Chang, Pan Yin-Ming, Cai Zun-Sheng, Zhao Xue-Zhuang. Theoretical Study of the Reactivity of the Addition of Radicals to Fluoro-ethylenes[J].Acta Phys. -Chim. Sin., 1998, 14(02): 127-130.

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Theoretical Study of the Reactivity of the Addition of Radicals to Fluoro-ethylenes

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