Mechanisms of ethylene glycol carbonylation with carbon dioxide
文献类型：期刊论文
| 作者 | Ma, Jun; Liu, Jinli; Zhang, Zhaofu; Han, Buxing |
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2012-07-15 |
| 卷号 | 992页码:103-109 |
| 关键词 | Carbon Dioxide Ethylene Glycol Carbonylation Cbs-qb3 Mechanism |
| ISSN号 | 2210-271X |
| DOI | 10.1016/j.comptc.2012.05.010 |
| 英文摘要 | The direct synthesis of cyclic carbonate from polyol and CO2 is very attractive From both the environmental and carbon utilization points of view. In this work, the direct carbonylation of ethylene glycol and CO2 to ethylene carbonate without catalyst was investigated theoretically by quantum mechanical calculations. Two mechanisms, hydroxyl dehydration and carbonyl substitution, were proposed. Four reaction pathways and the corresponding transition states were identified and the corresponding energy profiles were calculated. All four reaction pathways contain the intramolecular cyclic process, which is the rate-determining step, and the energy barriers of the carbonyl substitution mechanism are lower than that of the hydroxyl dehydration mechanism. Solvent effects calculation indicates that the electrophilic attack of CO2 on the 1-hydroxyl group of ethylene glycol can be promoted by a polar solvent, but for other steps solvent effects are very limited. (C) 2012 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000307128500014 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/47175]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Han, Buxing |
| 作者单位 | Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ma, Jun,Liu, Jinli,Zhang, Zhaofu,et al. Mechanisms of ethylene glycol carbonylation with carbon dioxide[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2012,992:103-109. |
| APA | Ma, Jun,Liu, Jinli,Zhang, Zhaofu,&Han, Buxing.(2012).Mechanisms of ethylene glycol carbonylation with carbon dioxide.COMPUTATIONAL AND THEORETICAL CHEMISTRY,992,103-109. |
| MLA | Ma, Jun,et al."Mechanisms of ethylene glycol carbonylation with carbon dioxide".COMPUTATIONAL AND THEORETICAL CHEMISTRY 992(2012):103-109. |
入库方式： OAI收割
来源：化学研究所
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