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A DFT Exploration of Efficient Catalysts Based on Metal-Salen Monomers for the Cycloaddition Reaction of CO2 to Propylene Oxide
Wu, Tao1,2; Wang, Tingting2; Sun, Lei2; Deng, Kaiming1; Deng, Weiqiao2; Lu, Ruifeng1,2
KeywordApparent Barrier Binding Energy Co2 Conversion Dft Metal-salen Monomer
Source PublicationCHEMISTRYSELECT
2017-05-31
DOI10.1002/slct.201700043
Volume2Pages:4533-4537
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordDENSITY-FUNCTIONAL THERMOCHEMISTRY ; CONJUGATED MICROPOROUS POLYMER ; CYCLIC CARBONATE SYNTHESIS ; AB-INITIO ; MOLECULAR CALCULATIONS ; IONIC LIQUIDS ; COMPLEXES ; CAPTURE ; EPOXIDES ; DIOXIDE
AbstractUsing quantum chemistry calculations, we explored the interactions between non-rare earth metal-salophen complex (M-Salen) monomers and propylene oxide (PO) and explored the catalytic mechanisms for the cycloaddition reaction of CO2 to epoxides by the M-Salen monomers. Our theoretical results demonstrated that a larger binding energy for M-Salen interacting with PO results in a lower apparent barrier height for the cycloaddition reaction. The Cr-III-Salen monomer possessed the lowest apparent barrier, while the Al-III-Salen monomer showed the highest barrier along the reaction pathway, which are consistent with experimental results. In addition, a low apparent barrier was found for the Sc-III-Salen monomer, suggesting another potential conjugated microporous polymer catalyst for CO2 conversion.
Language英语
WOS IDWOS:000403256200034
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/152193
Collection中国科学院大连化学物理研究所
Affiliation1.Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China
2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Wu, Tao,Wang, Tingting,Sun, Lei,et al. A DFT Exploration of Efficient Catalysts Based on Metal-Salen Monomers for the Cycloaddition Reaction of CO2 to Propylene Oxide[J]. CHEMISTRYSELECT,2017,2:4533-4537.
APA Wu, Tao,Wang, Tingting,Sun, Lei,Deng, Kaiming,Deng, Weiqiao,&Lu, Ruifeng.(2017).A DFT Exploration of Efficient Catalysts Based on Metal-Salen Monomers for the Cycloaddition Reaction of CO2 to Propylene Oxide.CHEMISTRYSELECT,2,4533-4537.
MLA Wu, Tao,et al."A DFT Exploration of Efficient Catalysts Based on Metal-Salen Monomers for the Cycloaddition Reaction of CO2 to Propylene Oxide".CHEMISTRYSELECT 2(2017):4533-4537.
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