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    Title: Conformation analysis and binding affinity determination for host-guest complexation of alkali metal ion with Bis (Crown Ether)s by electrospray mass spectrometry and molecular modeling
    Authors: 吳慧芬;Wu, Hui-fen;Huan, Shan-min;Wu, Chan-fu
    Contributors: 淡江大學化學學系
    Keywords: host–guest chemistry;conformational analysis;binding affinity;alkali metal ions;bis-crown ethers;electrospray mass spectrometry;molecular modeling
    Date: 2002-10
    Issue Date: 2009-12-01
    Publisher: IM Publications
    Abstract: This study presents the application of electrospray ionization mass spectrometry (ESI/MS) to investigate the host–guest complexation phenomenon for an array of alkali metal ions with bis[(benzo-15-crown-5)-15-ylmethyl] pimelate (BBCP). The results have shown that potassium ions possess the best binding affinity with the BBCP, owing to formation of the very stable sandwich-type (1 : 1) complexes and the strong K+ cation-p electron interactions between the K+ ion and the benzene rings of BBCP. The results of the competition experiments indicate the selectivity for BBCP toward the alkali metal ions is K+ > Rb+ > Cs+ > Na+ > Li+. In addition, combining the results of ESI/MS and molecular mechanics conformational searches reveal that the formation of sandwich-type (1 : 1) complexes can be observed for larger metal ions including K+, Rb+ and Cs+. As for Na+ ions, both 1 : 1 and 1 : 2 complexes can be observed.
    Relation: European journal of mass spectrometry 8, pp.375-380
    DOI: 10.1255/ejms.516
    Appears in Collections:[化學學系暨研究所] 期刊論文

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