Theoretical Study of CH3CH=CH2+O(1D) Reaction: Mechanism and Kinetics

被引：0

作者：

Wu Nan-nan ^{[1
]}

Liu Hong-xia ^{[1
]}

Duan Xue-mei ^{[1
]}

Liu Jing-yao ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130021, Peoples R China

来源：

CHEMICAL RESEARCH IN CHINESE UNIVERSITIES | 2012年 / 28卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Propene; O(D-1); Mechanism; Kinetics; CROSSED MOLECULAR-BEAM; O(D-1) REACTION; DYNAMICS;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The mechanism and kinetics for the reaction of propene(CH3CH=CH2) molecule with O(D-1) atom were investigated theoretically. The electronic structure information of the potential energy surface(PES) was obtained at the B3LYP/6-311+G(d,p) level, and the single-point energies were refined by the multi-level MCG3-MPWB method. The calculated results show that O(D-1) atom can attack CH3CH=CH2 via the barrierless insertion mechanism to form four energy-riched intermediates CH3C(OH)CH2(IM1), CH3CHCHOH(IM2), CH2OHCHCH2(IM3) and cyclo-CH2OCHCH3(IM4), respectively, on the singlet PES. The branching ratios as well as the pressure- and temperature-dependence of various product channels for this multi-well reaction were predicted by variational transition-state and Rice-Ramsperger-Kassel-Marcus(RRKM) theories. The present results will be useful to gain a deep insight into the reaction mechanism and kinetics of CH3CH=CH2+O(D-1) reaction.

引用

页码：147 / 152

页数：6

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