Computational mechanistic investigation of the gas phase C2H4 + CO reaction on the singlet and triplet potential energy surfaces

被引：0
|
作者：
Fereshte Karami
Morteza Vahedpour
机构：
[1] University of Zanjan,Department of Chemistry
来源：
Journal of the Iranian Chemical Society | 2014年 / 11卷
关键词：
Mechanism; Carbon monoxide; Ethylene; Atmospheric reaction; Computational study;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Reaction pathways of ethylene and carbon monoxide on the singlet and triplet potential energy surfaces (PESs) have been calculated at B3LYP/6-311++G (3df, 3dp), G3B3 and CCSD(T)//B3LYP levels. Reaction mechanisms have been investigated by analysis of various structures. Suggested reaction mechanisms reveal that 3P3(CH2CHCHO) and 3P4(CH3CCHO) are thermodynamically stable adducts with the negative value in Gibbs free energies on the triplet PES. In addition, results show that one intersystem crossing exists between triplet and singlet PESs, which are obtained by scanning of the C–C bond length in 1IN3 and 3IN7 species.
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页码：781 / 790
页数：9
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