摘要
在QCISD(T)/6-311+G(d,p)//B3LYP/6-311+G(3df,3pd)水平上,对CH3O与ClO双自由基反应进行了理论研究.结果表明,该反应共有三个反应通道,产物分别为HOCI+CH2O,CH2O2+HCl和CH3Cl+O2(1△).不论从动力学角度,还是从热力学角度看,形成产物HOCl+CH2O的通道均是最有利的,因此为主要反应通道,这与实验观察到的结果是一致的.
The mechanism for the double radicals reaction of CH3O with ClO has been investigated theoretically at QCISD(T)/6-311+G(d,p)//B3LYP/6-311+G(3df,3pd) level. The results show that the reaction has three channels, yielding the products of HOCl+CH2O, CH2O2+HCl and CH3Cl+O2(1△), respectively. The route to produce HOCl+CH2O was most favorable no matter whether it was considered from the viewpoint of kinetics or thermodynamics. Thus, the channel producing HOCl+CH2O is the main one in agreement with experiment.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2005年第11期1013-1017,i003,共6页
Acta Chimica Sinica
基金
教育部'跨世纪优秀人才培养计划'(教技函[2001]3)资助项目.
