Theoretical Studies on the C-H Bond Insertion Reaction of Carbenes with Ethers(Ⅰ)--Insertion Reaction of Carbene with Dimethyl Ether

Abstract

Abstract: The insertion reaction of singlet CH₂with C-H bond in dimethyl ether has been calculated at MP2/6-31G(d) and MP4/6-31G(d)//MP2/6-31G(d) levels by using ab initio molecular orbital theory. The potential barrier of the reaction is an early one and only 8.1 kJ/mol. The process of the reaction is electrophilic-nucleophilic one in connection with carbene. The empty p orbital and the occupied σ orbital by a lone electron pair of carbene point towards Hatom and Catom of the C-H bond respectively.

Key words: Carbene, Dimethyl ether, Insertion reaction, Ab initio calculation

CLC Number:

O641

TrendMD:

LIN Qi-Jun, FENG Da-Cheng, WANG Huan-Jie, CAI Zheng-Ting . Theoretical Studies on the C-H Bond Insertion Reaction of Carbenes with Ethers(Ⅰ)--Insertion Reaction of Carbene with Dimethyl Ether[J]. Chem. J. Chinese Universities, 1999, 20(11): 1750.

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Theoretical Studies on the C-H Bond Insertion Reaction of Carbenes with Ethers(Ⅰ)--Insertion Reaction of Carbene with Dimethyl Ether

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