Knowledge Management System Of Institute of process engineering,CAS
| Solvent effects on the interaction between alkali metal cations and 1,3-Diisopropoxycalix [4] arenecrown-6: Nuclear magnetic resonance spectroscopy and Independent Gradient Model Non-Covalent interactions analysis | |
| Xing, Huifang1,2,3; Yang, Liangrong1,2,3; Wang, Lu2; Wang, Li1; Meng, Qiyu1,2; Li, Mengfang1,2; Lu, Diannan4; Ye, Gang5; Liu, Huizhou1,2,3 | |
| 2022-12-01 | |
| Source Publication | JOURNAL OF MOLECULAR LIQUIDS
 |
| ISSN | 0167-7322 |
| Volume | 367Pages:11 |
| Abstract | The combination of 1,3-Diisopropoxycalix [4] arenecrown-6 (BPC6) and alkali metal ions were studied in different solvents by 1H and 133Cs Nuclear magnetic resonance (NMR) spectra, gmx_MMPBSA, and Independent Gradient Model (IGM) non-covalent interactions analysis based on Molecular Dynamics (MD) Simulations. The binding energy of BPC6 center dot M+ complex follows the order: BPC6 center dot Cs+ > BPC6 center dot Rb+ > BPC6 center dot K+ in CHCl3 , which is completely reverse to that in vacuum. In addition, the coordination properties depend on solvent polarity: In the low polarity solvent such as CHCl3 , all the oxygens in crown ether chain of BPC6 are involved in the coordination with Cs+ ions. By comparison, in the high polarity solvents such as CH3CN and CH3OH, the number of oxygens participates in the complexation decreases, and the cation -it interaction areas of complexes are also reduced. That is because the contribution of electrostatic interactions in complexation is weakened by solvent effect. The cation -it interaction plays a very impor-tant role in selectivity among alkali metal cations and coordination stability of BPC6 center dot M+ complex in dif-ferent solvents. (c) 2022 Elsevier B.V. All rights reserved. |
| Keyword | Solvent Effects Weak Interaction Alkali Metal Cations BPC6 NMR IGM Analysis |
| DOI | 10.1016/j.molliq.2022.120534 |
| Language | 英语 |
| WOS Keyword | CESIUM ; ION ; COMPLEXATION ; EXTRACTION ; GROMACS ; SOLVATION ; MOLECULES ; INSIGHTS ; NMR |
| Funding Project | National Key R&D Program of China[2021YFC2901500] ; National Natural Science Foundation of China[21922814] ; National Natural Science Foundation of China[22138012] ; National Natural Science Foundation of China[21921005] ; National Natural Science Foundation of China[22178349] ; National Natural Science Foundation of China[22108281] ; National Natural Science Foundation of China[21961160745] ; National Natural Science Foundation of China[22078333] ; National Natural Science Foundation of China[31961133019] ; CAS Project for Young Scientists in Basic Research[YSBR-038] ; Excellent Member in Youth Innovation Promotion Association, Chinese Academy of Sciences[Y202014] ; Key Research Program of the Chinese Academy of Sciences[ZDRW-CN-2021-3] ; Shandong Energy Institute[SEI I202133] ; China Postdoctoral Science Foundation[2021M703239] |
| WOS Research Area | Chemistry ; Physics |
| WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| Funding Organization | National Key R&D Program of China ; National Natural Science Foundation of China ; CAS Project for Young Scientists in Basic Research ; Excellent Member in Youth Innovation Promotion Association, Chinese Academy of Sciences ; Key Research Program of the Chinese Academy of Sciences ; Shandong Energy Institute ; China Postdoctoral Science Foundation |
| WOS ID | WOS:000881198200007 |
| Publisher | ELSEVIER |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/55704 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Yang, Liangrong |
| Affiliation | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Biochem Engn, CAS Key Lab Green Proc & Engn, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China 4.Tsinghua Univ, Dept Chem Engn, Beijing, Peoples R China 5.Tsinghua Univ, Inst Nucl & New Energy Technol, Beijing 100084, Peoples R China |
| Recommended Citation GB/T 7714 | Xing, Huifang,Yang, Liangrong,Wang, Lu,et al. Solvent effects on the interaction between alkali metal cations and 1,3-Diisopropoxycalix [4] arenecrown-6: Nuclear magnetic resonance spectroscopy and Independent Gradient Model Non-Covalent interactions analysis[J]. JOURNAL OF MOLECULAR LIQUIDS,2022,367:11. |
| APA | Xing, Huifang.,Yang, Liangrong.,Wang, Lu.,Wang, Li.,Meng, Qiyu.,...&Liu, Huizhou.(2022).Solvent effects on the interaction between alkali metal cations and 1,3-Diisopropoxycalix [4] arenecrown-6: Nuclear magnetic resonance spectroscopy and Independent Gradient Model Non-Covalent interactions analysis.JOURNAL OF MOLECULAR LIQUIDS,367,11. |
| MLA | Xing, Huifang,et al."Solvent effects on the interaction between alkali metal cations and 1,3-Diisopropoxycalix [4] arenecrown-6: Nuclear magnetic resonance spectroscopy and Independent Gradient Model Non-Covalent interactions analysis".JOURNAL OF MOLECULAR LIQUIDS 367(2022):11. |
| Files in This Item: | There are no files associated with this item. | |||||
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment