Quantum chemical investigation of the reaction mechanism of CH3O with CIO

被引：0
|
作者：
Zhao, M
Liu, PJ
Chang, YF
Sun, H
Sun, ZM
Wang, RS [1 ]
机构：
[1] NE Normal Univ, Fac Chem, Inst Funct Mat Chem, Changchun 130024, Peoples R China
[2] Bohai Univ, Coll Chem & Chem Engn, Jinzhou 121000, Peoples R China
来源：
ACTA CHIMICA SINICA | 2005年 / 63卷 / 11期
关键词：
CH3O; CIO; reaction mechanism; transition state;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The mechanism for the double radicals reaction of CH3O with CIO 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+O-2((1)Delta), 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.
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页码：1013 / 1017
页数：5
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