Chem. J. Chinese Universities ›› 1996, Vol. 17 ›› Issue (1): 121.
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LIXue-Kui, XU Ming, SUN Chia-Chung
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Abstract: The isomerization( F2CC─→FCCF)of F2C2 is studied by using an ab initiomethod.The geometries of reactant,product and transition state for the isomerization reaction from F2CCto FC≡CFare optimized by using the energy gradient technique at the levels of H/6-31Gand MP2/6-31G. The tracing of reaction has been performed by using themethod of the IRC.
Key words: Difluoroprodienone, Difluoroethyne, Ab initio method
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LIXue-Kui, XU Ming, SUN Chia-Chung. Quantum Chemicasl Study on the Isomerization of Difluorethyne,FCCF[J]. Chem. J. Chinese Universities, 1996, 17(1): 121.
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