A DFT study on ring-opening polymerization of epsilon-caprolactone initiated by Mg and Al complexes

doi:10.1016/j.ica.2018.02.033

	A DFT study on ring-opening polymerization of epsilon-caprolactone initiated by Mg and Al complexes
	Li, PJ ; Xi, YX ; Li, LF ; Li, H ; Sun, WH; Lei, M
刊名	INORGANICA CHIMICA ACTA
	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
出版者	ELSEVIER SCIENCE SA
WOS记录号	WOS:000429902200007
内容类型	期刊论文
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.