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

The insertion reactions between singlet CX2(X=Cl, F) and C-H bonds 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.