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.

引用

页码：1013 / 1017

页数：5

共 15 条

[11] STRATOSPHERIC SINK FOR CHLOROFLUOROMETHANES - CHLORINE ATOMIC-CATALYSED DESTRUCTION OF OZONE
MOLINA, MJ
ROWLAND, FS
[J]. NATURE, 1974, 249 (5460) : 810 - 812
[12] KINETICS OF RADICAL REACTIONS IN THE ATMOSPHERIC OXIDATION OF CH4
RAVISHANKARA, AR
[J]. ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1988, 39 : 367 - 394
[13] Discharge-flow studies of the kinetics of the reactions of CH3O with Cl, Br, I, ClO, BrO and IO using laser-induced fluorescence and resonance-fluorescence detection
Shah, D
Canosa-Mas, CE
Hendy, NJ
Scott, MJ
Vipond, A
Wayne, RP
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2001, 3 (22) : 4932 - 4938
[14] ULTRAVIOLET-ABSORPTION CROSS-SECTIONS AND REACTION-KINETICS AND MECHANISMS FOR PEROXY-RADICALS IN THE GAS-PHASE
WALLINGTON, TJ
DAGAUT, P
KURYLO, MJ
[J]. CHEMICAL REVIEWS, 1992, 92 (04) : 667 - 710
[15] Zhou XG, 2001, ACTA CHIM SINICA, V59, P366

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