A DFT study on ring-opening polymerization of epsilon-caprolactone initiated by Mg and Al complexes
文献类型：期刊论文
| 作者 | Li, PJ; Xi, YX; Li, LF; Li, H; Sun, WH ; Lei, M
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| 刊名 | INORGANICA CHIMICA ACTA
 |
| 出版日期 | 2018-05-24 |
| 卷号 | 477页码:34-39 |
| 关键词 | Density functional theory Ring-opening polymerization epsilon-Caprolactone Mg and Al complexes |
| ISSN号 | 0020-1693 |
| DOI | 10.1016/j.ica.2018.02.033 |
| 英文摘要 | The ring-opening polymerization (ROP) of epsilon-caprolactone (CL) initiated by the Mg and Al complexes was studied using density functional theory (DFT) calculation. The calculated results indicate that the Al complexes tend to activate the C=O double bond of CL firstly, and that the Mg complexes tend to activate the C-O single bond of CL instead. The Al complexes with PhCH2O (-OBn) group are more reactive than that with -Me group in the chain initiation reaction of ROP of CL. For the Mg complexes, the addition of BnOH has no effect on the activity of the Mg complexes, which is in good agreement with experimental results. (C) 2018 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000429902200007 |
| 出版者 | ELSEVIER SCIENCE SA |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/41971]  |
| 专题 | 化学研究所_工程塑料实验室 |
| 作者单位 | 1.Lei, M (reprint author), Beijing Univ Chem Technol, Inst Mat Med, Coll Sci, State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China. 2.Sun, WH (reprint author), Chinese Acad Sci, Key Lab Engn Plast, Inst Chem, Beijing 100190, Peoples R China. 3.Sun, WH (reprint author), Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100190, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Li, PJ,Xi, YX,Li, LF,et al. A DFT study on ring-opening polymerization of epsilon-caprolactone initiated by Mg and Al complexes[J]. INORGANICA CHIMICA ACTA,2018,477:34-39. |
| APA | Li, PJ,Xi, YX,Li, LF,Li, H,Sun, WH,&Lei, M.(2018).A DFT study on ring-opening polymerization of epsilon-caprolactone initiated by Mg and Al complexes.INORGANICA CHIMICA ACTA,477,34-39. |
| MLA | Li, PJ,et al."A DFT study on ring-opening polymerization of epsilon-caprolactone initiated by Mg and Al complexes".INORGANICA CHIMICA ACTA 477(2018):34-39. |
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来源：化学研究所
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