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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

文献类型：期刊论文

作者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
刊名JOURNAL OF MOLECULAR LIQUIDS
出版日期2022-12-01
卷号367页码:11
ISSN号0167-7322
关键词Solvent Effects Weak Interaction Alkali Metal Cations BPC6 NMR IGM Analysis
DOI10.1016/j.molliq.2022.120534
英文摘要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.
WOS关键词CESIUM ; ION ; COMPLEXATION ; EXTRACTION ; GROMACS ; SOLVATION ; MOLECULES ; INSIGHTS ; NMR
资助项目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研究方向Chemistry ; Physics
语种英语
出版者ELSEVIER
WOS记录号WOS:000881198200007
资助机构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
源URL[http://ir.ipe.ac.cn/handle/122111/55703]  
专题中国科学院过程工程研究所
通讯作者Yang, Liangrong
作者单位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
推荐引用方式
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.

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