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Quantum chemistry insight into the interactions of 1,3-diisopropoxycalix[4]arenecrown-6 with alkali metal cations: Structure, selectivity, and solvation

文献类型：期刊论文

作者Xing, Huifang1,2,3,4; Meng, Qiyu1; Yang, Liangrong1,2,4; Chen, Congmei5; Liu, Huizhou1,2,4
刊名JOURNAL OF MOLECULAR LIQUIDS
出版日期2023-01-15
卷号370页码:9
ISSN号0167-7322
关键词BPC6 Alkali metal cations DFT IGMH Selectivity Solvation
DOI10.1016/j.molliq.2022.121054
英文摘要Double-hybrid functional PWPB95-D3 with precise description of dispersion is employed to calculate the thermodynamic properties of complexes with 1,3-Diisopropoxycalix[4]arenecrown-6 (BPC6) and alkali metal cations (Li', Na', K', Rb', and Cs') in the gas phase and solutions (chloroform, methanol, and ace-tonitrile). Moreover, symmetry-adapted perturbation theory (SAPT) and IGM based on Hirshfeld partition of molecular density (IGMH) are for the first time used to reveal the interactions of complexes due to the accuracy energy decomposition and markedly graphical effect, respectively. For the complexes of BPC6 with alkali metal cations in the gas phase, the electrostatic energy takes up nearly 70% of the total energy. The electrostatics energy dominated attractive part of the interaction energy. The dielectric screen of sol-vents leads to the decrease of the absolute value of binding Gibbs free energy (|AG|). The protic solvent provides a further decrease of |AG|. The |AG| of each M'/BPC6 complex in solvents follow the order of | AG|(gas) > |AG|(chloroform) > |AG|(acetonitrile) > |AG|(methanol). In complex Cs'/BPC6, the ratio of dis-persion is as high as 26%. Thus, the dispersion interaction is non-negligible for complexation with large cations in the solvents. Because the AG of complex Cs'/BPC6 is less affected by solvation effect than that of other cations, Cs'/BPC6 is the most stable complex in all the three solvents. The |AG| of complexes with alkali metal cations decreases with the increase of the cationic radii in the gas phase, and increases with that in the solvent solutions. The regulars of |AG| are well match that of the experimental results in literatures.(c) 2022 Elsevier B.V. All rights reserved.
WOS关键词ENERGY DECOMPOSITION ANALYSIS ; AB-INITIO CALCULATION ; BASIS-SETS ; COMPLEXATION ; THERMOCHEMISTRY ; RECOVERY ; DESIGN
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] ; Key Research Program of the Chinese Academy of Sciences[ZDRW-CN-2021-3] ; Excellent Member in Youth Innovation Promotion Association, Chinese Academy of Sciences[Y202014] ; 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:000906513900001
资助机构National Key R&D Program of China ; National Natural Science Foundation of China ; Key Research Program of the Chinese Academy of Sciences ; Excellent Member in Youth Innovation Promotion Association, Chinese Academy of Sciences ; Shandong Energy Institute ; China Postdoctoral Science Foundation
源URL[http://ir.ipe.ac.cn/handle/122111/56470]  
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, CAS Key Lab Green Proc & Engn, State Key Lab Biochem Engn, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Sch Chem Engn, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Ganjiang Innovat Acad, Ganzhou 341119, Peoples R China
4.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao 266101, Peoples R China
5.Natl Supercomp Ctr Shenzhen, Shenzhen 518055, Peoples R China
推荐引用方式
GB/T 7714		 Xing, Huifang,Meng, Qiyu,Yang, Liangrong,et al. Quantum chemistry insight into the interactions of 1,3-diisopropoxycalix[4]arenecrown-6 with alkali metal cations: Structure, selectivity, and solvation[J]. JOURNAL OF MOLECULAR LIQUIDS,2023,370:9.
APA Xing, Huifang,Meng, Qiyu,Yang, Liangrong,Chen, Congmei,&Liu, Huizhou.(2023).Quantum chemistry insight into the interactions of 1,3-diisopropoxycalix[4]arenecrown-6 with alkali metal cations: Structure, selectivity, and solvation.JOURNAL OF MOLECULAR LIQUIDS,370,9.
MLA Xing, Huifang,et al."Quantum chemistry insight into the interactions of 1,3-diisopropoxycalix[4]arenecrown-6 with alkali metal cations: Structure, selectivity, and solvation".JOURNAL OF MOLECULAR LIQUIDS 370(2023):9.

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来源：过程工程研究所

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