Theoretical discussion on the mechanism of binding CO2 by DBU and alcohol
文献类型：期刊论文
| 作者 | Wang, Yiqiu1,2; Han, Qingzhen1; Wen, Hao1 |
| 刊名 | MOLECULAR SIMULATION
 |
| 出版日期 | 2013-09-01 |
| 卷号 | 39期号:10页码:822-827 |
| 关键词 | CO2 absorption quantum chemistry reaction mechanism trimolecular reaction |
| 英文摘要 | Quantum chemical studies on the reaction of binding CO2 by amidine base diazabicyclo [5.4.0]-undec-7-ene (DBU) and alcohol were carried out at the B3LYP/6-31g(d) level in order to find the reaction mechanism. The structures of reactants and product were optimised, and thermodynamic analyses were also carried out using the single point energy calculation and frequency analyses. It is noted that the reaction of binding CO2 by DBU and propanol is thermodynamically feasible and qualitatively in accordance with the experimental observations. The results of thermodynamic and kinetic analyses demonstrate that the possible reaction mechanisms can be a two-step bimolecular reaction and a one-step trimolecular reaction. In the two-step bimolecular mechanism, the first step is the formation of intermediate by DBU and CO2, and the second step is the nucleophilic attack of propanol on the intermediate. In the one-step trimolecular mechanism, O and H atoms of hydroxyl in propanol form an O-C bond with CO2 and an H-N bond with DBU, respectively. The one-step trimolecular reaction seems a more reasonable mechanism because of the consideration of kinetic parameters. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Chemistry ; Physics |
| 关键词[WOS] | CARBON-DIOXIDE ; ACTIVATION ; SOLVENTS ; RELEASE ; BOND |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000322697300005 |
| 公开日期 | 2015-05-27 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/13568]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing, Peoples R China 2.Chinese Acad Sci, Sch Chem & Chem Engn, Beijing, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Yiqiu,Han, Qingzhen,Wen, Hao. Theoretical discussion on the mechanism of binding CO2 by DBU and alcohol[J]. MOLECULAR SIMULATION,2013,39(10):822-827. |
| APA | Wang, Yiqiu,Han, Qingzhen,&Wen, Hao.(2013).Theoretical discussion on the mechanism of binding CO2 by DBU and alcohol.MOLECULAR SIMULATION,39(10),822-827. |
| MLA | Wang, Yiqiu,et al."Theoretical discussion on the mechanism of binding CO2 by DBU and alcohol".MOLECULAR SIMULATION 39.10(2013):822-827. |
入库方式： OAI收割
来源：过程工程研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。