Mechanistic Studies on CH3CH2O+HCHO Reaction and Rate Constants of Major Channel

被引：3

作者：

Guo Sha ^{[1
]}

Wang Weina ^{[1
]}

Jin Lingxia ^{[1
]}

Wang Shuai ^{[1
]}

Wang Wenliang ^{[1
]}

机构：

[1] Shaanxi Normal Univ, Sch Chem & Chem Engn, Key Lab Macromol Sci Shaanxi Prov, Xian 710119, Peoples R China

来源：

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 2014年 / 35卷 / 06期

基金：

中国国家自然科学基金;

关键词：

CH3CH2O; HCHO; Density functional theory; Reaction mechanism; Rate constant; ATMOSPHERIC CHEMISTRY; FORMALDEHYDE; C2H5O; CH3O; TEMPERATURE; OXIDATION; RADICALS; RANGE; NO;

D O I：

10.7503/cjcu20131237

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The mechanism of the reaction between CH3H2O and HCHO was investigated at CCSD (T) cc-pVDZ//B3LYP/6-311++ G (d, p) level. Eight possible reaction channels (five H-abstraction channels and three H-isomerization channels) for the title reaction were identified. The results indicated that channel R -> IMa(CH3CH2O center dot center dot center dot CH2O) -> TS1 -> IM1b -> P1 (CH3CH2OH+CHO) was the most favorable channel with the apparent activation energy of 14.65 kJ/mol. The rate constants of the path R1 were evaluated over a temperature range of 275-1000 K via the canonical variational transition state theory(CVT) combined with a small-curvature tunneling correction. The fitted three-parameter expression for the path R1 is k(CVT/SCT) = 2.26 x 10(-17) T-0.57 exp (-1004/T) and R1 has a positive temperature effect over a temperature range of 275-1000 K.

引用

页码：1300 / 1306

页数：7

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