Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (03): 228-231.doi: 10.3866/PKU.WHXB20020308

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DFT Studies on the UnsaturatedCarbenoid H2C=CLiF

Liu Feng-Ling   

  1. Department of Chemistry,Shandong Normal University,Jinan 250014
  • Received:2001-09-10 Revised:2001-11-14 Published:2002-03-15
  • Contact: Liu Feng-Ling

Abstract: 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.

Key words: Unsaturatedcarbenoid H2C=CLiF, DFT(density functional theory), B3LYP/6-311G, Thermodynamic property, Kinetic property