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Citation: Liu Feng-Ling. DFT Studies on the UnsaturatedCarbenoid H₂C=CLiF[J]. Acta Physico-Chimica Sinica, ;2002, 18(03): 228-231. doi: 10.3866/PKU.WHXB20020308 shu

DFT Studies on the UnsaturatedCarbenoid H₂C=CLiF

Liu Feng-Ling

1.
Department of Chemistry,Shandong Normal University,Jinan　250014

Received Date: 10 September 2001
Available Online: 15 March 2002

Configurations and properties of unsaturatedcarbenoid H2C=CLiF have been obtained by using DFT method at B3LYP/6311G level.The results show that H2C=CLiF has two equilibrium configurations 1 and 2(Fig.3).The transition state of isomerization of 1 to 2 has also been obtained (Fig.3).Thermodynamic and kinetic properties of isomerization of 1 to 2 have been calculated according to statistical mechanics and transition state theory.Thermodynamic properties show that 1 is more stable than 2 in the temperature range of 100～1000 K,and the kinetic properties show that the rate of transformation from 2 to 1 is very fast.So 1 is the only “stable equilibrium species” existed in unsaturatedcarbenoid H2C=CLiF.Vibrational frequencies and infrared intensities of stable equilibrium 1 at B3LYP/6311G level have been given.
- Unsaturatedcarbenoid H₂C=CLiF;DFT(density functional theory);B3LYP/6-311G;Thermodynamic property;Kinetic property
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通讯作者: 陈斌, bchen63@163.com

DFT Studies on the UnsaturatedCarbenoid H₂C=CLiF