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meso-Octamethylcalix[4]pyrrole as an effective macrocyclic receptor for the univalent thallium cation in the gas phase: Experimental and theoretical study

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    0487705 - UFCH-W 2019 RIV NL eng J - Journal Article
    Polášek, Miroslav - Makrlík, E. - Kvíčala, J. - Křížová, Věra - Vaňura, P.
    meso-Octamethylcalix[4]pyrrole as an effective macrocyclic receptor for the univalent thallium cation in the gas phase: Experimental and theoretical study.
    Journal of Molecular Structure. Roč. 1153, FEB 2018 (2018), s. 78-84. ISSN 0022-2860
    Grant - others:GA MŠk(CZ) 20/2015; GA MŠk(CZ) LM2010005
    Institutional support: RVO:61388955
    Keywords : Thallium cation * meso-Octamethylcalix[4]pyrrole * Complexation * DFT calculations * Structures
    Subject RIV: CF - Physical ; Theoretical Chemistry
    OBOR OECD: Physical chemistry
    Impact factor: 2.120, year: 2018

    By using electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the univalent thallium cation (Tl+) forms with meso-octamethylcalix[4]pyrrole (1) the cationic complex species 1 Tl+. When this kinetically stable cation-pi complex 1 Tl+ is collisionally activated, it decomposes by elimination of the whole ligand 1 or small meso-octamethylcalix[4]pyrrole fragments. Further, applying quantum chemical DFT calculations, four different conformations of the resulting complex I Tl+ were derived. It means that under the present experimental conditions, this ligand 1 can be considered as a very effective macrocyclic receptor for the thallium cation. (C) 2017 Elsevier B.V. All rights reserved.
    Permanent Link: http://hdl.handle.net/11104/0282343