Theoretical studies on the reactions of the simplest Criegee intermediate CH2OO with CH3CHO
文献类型：期刊论文
| 作者 | Wei, Wen-mei1; Yang, Xue2; Zheng, Ren-hui3; Qin, Yi-de2; Wu, Yun-kai1; Yang, Fan1 |
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2015-12-15 |
| 卷号 | 1074页码:142-149 |
| 关键词 | Criegee intermediate Acetaldehyde Theoretical study Potential energy surface Reaction mechanism |
| 英文摘要 | The detailed potential energy surface for the reactions of Criegee intermediate (CI, CH2OO) with acetaldehyde (CH3CHO) has been investigated at CCSD(T)/AUG-cc-pVTZ//B3LYP/6-311++G(2d,2p) level of theory. The results show that the feasible products are HCHO + CH3COOH, HCOOH + CH3CHO or HCHO + CH3CHOO obtained by different channels. These studies can explain the mechanism of the formation of the products obtained by the experiment. (C) 2015 Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2016-02-25 |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/29512]  |
| 专题 | 化学研究所_分子动态与稳态结构实验室 |
| 作者单位 | 1.Anhui Med Univ, Dept Chem, Coll Basic Med, Hefei 230032, Anhui, Peoples R China 2.Anhui Med Univ, Dept Biochem & Mol Biol, Coll Basic Med, Hefei 230032, Anhui, Peoples R China 3.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wei, Wen-mei,Yang, Xue,Zheng, Ren-hui,et al. Theoretical studies on the reactions of the simplest Criegee intermediate CH2OO with CH3CHO[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2015,1074:142-149. |
| APA | Wei, Wen-mei,Yang, Xue,Zheng, Ren-hui,Qin, Yi-de,Wu, Yun-kai,&Yang, Fan.(2015).Theoretical studies on the reactions of the simplest Criegee intermediate CH2OO with CH3CHO.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1074,142-149. |
| MLA | Wei, Wen-mei,et al."Theoretical studies on the reactions of the simplest Criegee intermediate CH2OO with CH3CHO".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1074(2015):142-149. |
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来源：化学研究所
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