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Insight into the catalytic activity for a series of synthesized and newly designed phosphonium-based ionic liquids on the fixation of carbon dioxide

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Abstract

Various catalysts have been explored for the coupling reaction of carbon dioxide with propylene oxide in the past decade. However, the search for high-efficiency single-component catalyst in the absence of metal and solvent is still a challenging issue. In this work, the catalytic activity of a series of functionalized phosphonium-based ionic liquids (FPBILs) is investigated by density functional theory. The influences of functional group, chain length of cation, and anion on the catalytic performance have been explored. The carboxyl-functionalized FPBIL with the moderate alkyl chain length presents the best catalytic activity among all investigated catalysts. On the basis of above information, a new sulfonyl hydroxide-functionalized FPBIL is designed. Moreover, its catalytic activity is theoretically examined as compared with that of carboxyl-functionalized FPBIL.

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Acknowledgments

This work was financial supported by the National Natural Science Foundation of China (21376063, 21476061), Program for He’nan Innovative Research Team in University (15IRTSTHN005), Henan Provincial Natural Science Foundation of China (134300510008, 144300510032, 142300410120), Science Foundation of He’nan Educational Committee (14A150034), and the Foundation for University Key Teachers from the He’nan Educational Committee.

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Authors and Affiliations

  1. Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng, 475004, Henan, People’s Republic of China

    Li Wang, Ping Li, Ya Li & Jinglai Zhang

  2. Wuhan Center for Magnetic Resonance, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan, 430071, People’s Republic of China

    Hongqing He

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  1. Li Wang
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  2. Ping Li
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Correspondence to Jinglai Zhang.

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Wang, L., Li, P., Li, Y. et al. Insight into the catalytic activity for a series of synthesized and newly designed phosphonium-based ionic liquids on the fixation of carbon dioxide. Theor Chem Acc 134, 75 (2015). https://doi.org/10.1007/s00214-015-1673-z

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  • DOI: https://doi.org/10.1007/s00214-015-1673-z

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