Premium
Ab initio studies on the pyrolysis mechanism of 2‐haloacetic acids in the gas phase
Author(s) -
Chen LiTao,
Chen GuangJu,
Fu XiaoYuan
Publication year - 1995
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19950130103
Subject(s) - chemistry , haloacetic acids , dehydrohalogenation , gas phase , ab initio , chloroacetic acid , computational chemistry , pyrolysis , reaction mechanism , organic chemistry , catalysis , chlorine
The dehydrohalogenation mechanism of 2‐haloacetic acids (XCH 2 CO 2 H, 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.