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Theoretical discussion on the mechanism of binding CO2 by DBU and alcohol
Wang, Yiqiu1,2; Han, Qingzhen1; Wen, Hao1
2013-09-01
Source PublicationMOLECULAR SIMULATION
Volume39Issue:10Pages:822-827
AbstractQuantum 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.
KeywordCo2 Absorption Quantum Chemistry Reaction Mechanism Trimolecular Reaction
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
Indexed BySCI
Language英语
WOS KeywordCARBON-DIOXIDE ; ACTIVATION ; SOLVENTS ; RELEASE ; BOND
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000322697300005
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/13568
Collection研究所(批量导入)
Affiliation1.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.
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