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The dehydrohalogenation mechanism of 2-haloacetic acids (XCH2CO2H, X=F, Cl and Br) has been studied theoretically by HF/3-21G and AM1 methods. The results indicate that these reactions are most probably proceeded in terms of a polar five-membered cyclic transition state in the gas phase. Their microscopic processes are beleived to be a stepwise reaction and the rate-determining step is the first one. By comparing the energy barriers of different 2-haloacetic acids, it can be realized that 2-fluoroacetic acid is easier to react than 2-chloroacetic and 2-bromoacetic acids.
The dehydrohalogenation mechanism of 2-haloacetic acids (XCH2CO2H, X = F, Cl and Br) has been studied theoretically by HF / 3-21G and AM1 methods. The results indicate that these reactions are most probably proceeded in terms of a polar five- membered cyclic transition state in the gas phase. Their microscopic processes are beleived to be a stepwise reaction and the rate-determining step is the first one. By comparing the energy barriers of different 2-haloacetic acids, it can be realized that 2-fluoroacetic acid is easier to react than 2-chloroacetic and 2-bromoacetic acids.