Knowledge Management System Of Institute of process engineering,CAS
| Theoretical discussion on the mechanism of binding CO2 by DBU and alcohol | |
| Wang, Yiqiu1,2; Han, Qingzhen1; Wen, Hao1 | |
| 2013-09-01 | |
| Source Publication | MOLECULAR SIMULATION
 |
| Volume | 39Issue:10Pages:822-827 |
| Abstract | 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. |
| Keyword | Co2 Absorption Quantum Chemistry Reaction Mechanism Trimolecular Reaction |
| Subtype | Article |
| WOS Headings | Science & Technology ; Physical Sciences |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | CARBON-DIOXIDE ; ACTIVATION ; SOLVENTS ; RELEASE ; BOND |
| WOS Research Area | Chemistry ; Physics |
| WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| WOS ID | WOS:000322697300005 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/13568 |
| Collection | 研究所（批量导入） |
| Affiliation | 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 |
| Recommended Citation 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. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| Theoretical discussi（217KB） | 期刊论文 | 出版稿 | 限制开放 | CC BY-NC-SA | Application Full Text | |
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