The catalytic mechanism of KI and the co-catalytic mechanism of hydroxyl substances for cycloaddition of CO2 with propylene oxide

doi:10.1039/c2gc35711a

CORC > 化学研究所 > 中国科学院化学研究所

	The catalytic mechanism of KI and the co-catalytic mechanism of hydroxyl substances for cycloaddition of CO2 with propylene oxide
	Ma, Jun; Liu, Jinli; Zhang, Zhaofu; Han, Buxing
刊名	GREEN CHEMISTRY
	2012
卷号	14 期号:9 页码:2410-2420
ISSN号	1463-9262
DOI	10.1039/c2gc35711a
英文摘要	Many experiments have demonstrated that KI/hydroxyl (-OH) substance catalytic systems are very effective for the cycloaddition of CO2 with epoxides to produce cyclic carbonates, which is among the most successful and important routes to convert CO2 into value-added chemicals. But the catalytic mechanism is not clear. In this work, we conducted the first theoretical research to clarify the catalytic mechanism of KI and the co-catalytic mechanism of hydroxyl substances. Density functional theory (DFT) method was used, propylene oxide (PO) was selected as the epoxide, and glycerol and propylene glycol (PG) as the hydroxyl substances. The transition structures, rate-determining steps and lowest energy barrier reaction pathways were identified for both gas phase and solvent environments. It was found that the hydroxyl groups, the potassium cation and the iodine anion form a ternary synergistic catalytic system, I--(-OH)-K+. The polar solvent environment provided by the hydroxyl substance was also favorable to the cycloaddition reaction. The results provide a clear profile for the cycloaddition of CO2 and epoxides promoted by KI/hydroxyl substance catalytic systems, and can explain satisfactorily the previous experimental observations.
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000307785100010
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/47713]
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, CAS Key Lab Colloid & Interface & Thermodynam, 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. The catalytic mechanism of KI and the co-catalytic mechanism of hydroxyl substances for cycloaddition of CO2 with propylene oxide[J]. GREEN CHEMISTRY,2012,14(9):2410-2420.
APA	Ma, Jun,Liu, Jinli,Zhang, Zhaofu,&Han, Buxing.(2012).The catalytic mechanism of KI and the co-catalytic mechanism of hydroxyl substances for cycloaddition of CO2 with propylene oxide.GREEN CHEMISTRY,14(9),2410-2420.
MLA	Ma, Jun,et al."The catalytic mechanism of KI and the co-catalytic mechanism of hydroxyl substances for cycloaddition of CO2 with propylene oxide".GREEN CHEMISTRY 14.9(2012):2410-2420.