Mechanism of hexaalkylguanidinium salt/zinc bromide binary catalysts for the fixation of CO2 with epoxide: A DFT investigation
文献类型：期刊论文
| 作者 | Wang, Li1; Huang, Tengfei1; Chen, Ci1; Zhang, Jinglai1; He, Hongyan2; Zhang, Suojiang2 |
| 刊名 | JOURNAL OF CO2 UTILIZATION
 |
| 出版日期 | 2016-06-01 |
| 卷号 | 14期号:JUNE页码:61-66 |
| 关键词 | CO2 Hexaalkylguanidinium bromide ZnBr2 Co-catalyst Theoretical study |
| ISSN号 | 2212-9820 |
| 英文摘要 | Numerous binary catalysts of IL/Lewis acid have been developed for the coupling reaction of carbon dioxide and epoxides to form cyclic carbonates with high catalytic activity under benign environment. However, the mechanism is still obscure for most of catalysts. The catalytic mechanism of the binary catalysts hexaalkylguanidinium bromide/ZnBr2 is elucidated by theoretical method in this work to obtain the reason of their high catalytic activity. Owing to the complicated of the binary catalysts, there are lots of possible attack forms. Finally, it is confirmed that the electrophilic attack from the Zn complex and the nucleophilic attack from the Br anion are the essential factors to promote the ring opening of PO. Following the most favorable route, the catalytic activity of different binary catalysts, including the ILs/ZnBr2 and NBu4Br/Zn(salphen), is compared. Moreover, the influence of the bulk of hexaalkylguanidinium salt on the catalytic activity is studied. The catalytic activity is enhanced with the increased bulk of the hexaalkylguanidinium salt. It is expected that our theoretical study would provide valuable clues to further refine the binary catalysts. (C) 2016 Elsevier Ltd. All rights reserved. |
| WOS标题词 | Science & Technology ; Physical Sciences ; Technology |
| 类目[WOS] | Chemistry, Multidisciplinary ; Engineering, Chemical |
| 研究领域[WOS] | Chemistry ; Engineering |
| 关键词[WOS] | QUATERNARY AMMONIUM-SALTS ; CYCLIC ORGANIC CARBONATES ; IONIC LIQUID CATALYSTS ; AZA-MICHAEL ADDITION ; ALPHA,BETA-UNSATURATED AMIDES ; SUPERCRITICAL CONDITIONS ; CHEMICAL FIXATION ; PROPYLENE-OXIDE ; HENRY REACTION ; DIOXIDE |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000376663900007 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/21091]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | 1.Henan Univ, Coll Chem & Chem Engn, Inst Environm & Analyt Sci, Kaifeng 475004, Henan, Peoples R China 2.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Li,Huang, Tengfei,Chen, Ci,et al. Mechanism of hexaalkylguanidinium salt/zinc bromide binary catalysts for the fixation of CO2 with epoxide: A DFT investigation[J]. JOURNAL OF CO2 UTILIZATION,2016,14(JUNE):61-66. |
| APA | Wang, Li,Huang, Tengfei,Chen, Ci,Zhang, Jinglai,He, Hongyan,&Zhang, Suojiang.(2016).Mechanism of hexaalkylguanidinium salt/zinc bromide binary catalysts for the fixation of CO2 with epoxide: A DFT investigation.JOURNAL OF CO2 UTILIZATION,14(JUNE),61-66. |
| MLA | Wang, Li,et al."Mechanism of hexaalkylguanidinium salt/zinc bromide binary catalysts for the fixation of CO2 with epoxide: A DFT investigation".JOURNAL OF CO2 UTILIZATION 14.JUNE(2016):61-66. |
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来源：过程工程研究所
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