摘要
用从头计算法在ＵＨＦ／６－ ３１Ｇ水平上研究了三氯乙烯和四氯乙烯与羟基自由基的加成反应，通过振动分析确认了过渡态，计算了内禀反应坐标（ＩＲＣ）。研究表明，该反应能生成较稳定的加成中间体，活化势垒分别为５０８７ｋＪ·ｍｏｌ－ １和６３８３ｋＪ·ｍ ｏｌ－ １，且二者反应在常温常压下均为熵减、放热、吉布斯自由能变化小于零。
The ab initio method is used to study the reaction mechanism of the addition reaction of trichloroethylene and perchloroethylene with hydroxyl radical at UHF/6 31G level.The transition state(TS) of the reaction is obtained by vibrational analysis,and the intrinsic reaction coordinate(IRC) calculation is preformed.The reaction can produce an addition intermediate,the barrier height is 50.87kJ.mol -1 and 63.83kJ.mol -1 respectively,both the reactions are entropy decrease,exo thermal and Gibbs free energy △G 0<0,and spontaneous process at 298.15K and latm.
出处
《重庆环境科学》
1999年第5期40-42,共3页
Chongqing Environmental Science
关键词
三氯乙烯
四氯乙烯
羟基自由基
加成反应
污染物
Trichloroethylene,Perchloroethylene,Hydroxyl radical,Addition reaction,Intrinsic reaction coordinate.
