Theoretical Studies on the C—H Bond Insertion Reaction of Carbenes with Ethers (Ⅱ) Insertion Reactions of CX2(X=F, Cl) with Dimethylether

Abstract

Abstract: The insertion reactions between singlet CX₂(X=Cl, F) and C—Hbonds of dimethyl ether have been calculated at the MP2/6-31G(d) level by using ab initio molecular orbital theory. Both the two insertion reactions are spontaneous and the course of the insertion is electophilic-neucleophilic one for CX₂. The potential barriers are 125.9 kJ/mol(133.2 kJ/mol after zero-point energy correction, X=Cl) and 255.3 kJ/mol(257.6 kJ/mol after zero-point energy correction, X=F), respectively. In fact, it is very difficult for CF₂ to undergo insertion reaction at room temperature.

Key words: Dichlorocarbene, Difluorocarbene, Dimethyl ether, Insertion reaction, Ab initio calculation

CLC Number:

O641

TrendMD:

LIN Qi-Jun, FENG Da-Cheng, MA Wan-Yong. Theoretical Studies on the C—H Bond Insertion Reaction of Carbenes with Ethers (Ⅱ) Insertion Reactions of CX₂(X=F, Cl) with Dimethylether[J]. Chem. J. Chinese Universities, 2000, 21(9): 1427.

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Theoretical Studies on the C—H Bond Insertion Reaction of Carbenes with Ethers (Ⅱ) Insertion Reactions of CX₂(X=F, Cl) with Dimethylether

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