caa a22 4500 605487294 CHVBK 20210128100450.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1007/s00214-015-1673-z doi (NATIONALLICENCE)springer-10.1007/s00214-015-1673-z Insight into the catalytic activity for a series of synthesized and newly designed phosphonium-based ionic liquids on the fixation of carbon dioxide [Elektronische Daten] [Li Wang, Ping Li, Ya Li, Hongqing He, Jinglai Zhang] 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. Springer-Verlag Berlin Heidelberg, 2015 Functionalized phosphonium-based ionic liquids nationallicence CO2 nationallicence Chain length nationallicence Cation nationallicence Wang Li Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, 475004, Kaifeng, Henan, People's Republic of China aut Li Ping Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, 475004, Kaifeng, Henan, People's Republic of China aut Li Ya Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, 475004, Kaifeng, Henan, People's Republic of China aut He Hongqing 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, 430071, Wuhan, People's Republic of China aut Zhang Jinglai Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, 475004, Kaifeng, Henan, People's Republic of China aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/6(2015-06-01), 1-10 1432-881X 134:6<1 2015 134 214 https://doi.org/10.1007/s00214-015-1673-z text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1673-z text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Wang Li Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, 475004, Kaifeng, Henan, People's Republic of China aut NATIONALLICENCE 700 1- Li Ping Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, 475004, Kaifeng, Henan, People's Republic of China aut NATIONALLICENCE 700 1- Li Ya Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, 475004, Kaifeng, Henan, People's Republic of China aut NATIONALLICENCE 700 1- He Hongqing 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, 430071, Wuhan, People's Republic of China aut NATIONALLICENCE 700 1- Zhang Jinglai Institute of Environmental and Analytical Sciences, College of Chemistry and Chemical Engineering, Henan University, 475004, Kaifeng, Henan, People's Republic of China aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/6(2015-06-01), 1-10 1432-881X 134:6<1 2015 134 214