A Theoretical Study on the Addition Reaction of Silylenoid H2SiLiF and Ethylene

Abstract

Abstract: The addition reaction of silylenoid H₂SiLiF and ethylene,H₂SiLiF+C₂H₄→SiC₂H₆+LiF,has been studied by using ab initio calculations.The transition state is similar to that of carbenoid′s reaction.The difference of energies between reactants and products corrected by zero-point energies is-2.4kJ/mol(MP₂/6-31G^*//6-31G^*).The thermodynamic and kinetic calculation have been done and the change in thermodynamic functions,equilibrium constants,factor Aand rate constants of the reaction are given in this paper.

Key words: Silylenoid H₂SiLiF, Addition reaction, Ab initio calculation, Thermodynamic and kinetic calculation

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FENG Da-Cheng, FENG Sheng-Yu, DENG Cong-Hao. A Theoretical Study on the Addition Reaction of Silylenoid H₂SiLiF and Ethylene[J]. Chem. J. Chinese Universities, 1996, 17(7): 1108.

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A Theoretical Study on the Addition Reaction of Silylenoid H₂SiLiF and Ethylene

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