Theoretical Studies on the Insertion Reaction of Silylenoid H2SiNaF with R—H(R=F, OH, NH2, CH3)

Abstract

Abstract: The insertion reaction of silylenoid H₂SiNaF with RH(R=F,OH,NH₂,CH₃) was studied at B3LYP/6-31G^* level by using density functional theory. The mechanism of these four reactions was analogical. The reaction goes through three stages: electrophilic approach, nucleophilic insertion and substitution, then the intermediate formed. Accounting to zero-point vibration energy, the potential barriers of the four reactions are 0.9, 61.7, 114.6 and 190.6 kJ/mol respectively. The intermediate could dissociate to substituent silane and NaF. This dissociating process has no transition state. The reaction energies for the four reactions are -122.6, -96.3, -6.8 and 50.2 kJ/mol respectively.

Key words: Silylenoid H₂SiNaF, Insertion reaction, Density functional theory

CLC Number:

O641

TrendMD:

WANG Huan-Jie, XIE Ju, FENG Da-Cheng, FENG Sheng-Yu . Theoretical Studies on the Insertion Reaction of Silylenoid H₂SiNaF with R—H(R=F, OH, NH₂, CH₃)[J]. Chem. J. Chinese Universities, 2004, 25(11): 2070.

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Theoretical Studies on the Insertion Reaction of Silylenoid H₂SiNaF with R—H(R=F, OH, NH₂, CH₃)

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