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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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SYSNO ASEP 0487705 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title meso-Octamethylcalix[4]pyrrole as an effective macrocyclic receptor for the univalent thallium cation in the gas phase: Experimental and theoretical study Author(s) Polášek, Miroslav (UFCH-W) RID, ORCID
Makrlík, E. (CZ)
Kvíčala, J. (CZ)
Křížová, Věra (UFCH-W)
Vaňura, P. (CZ)Source Title Journal of Molecular Structure. - : Elsevier - ISSN 0022-2860
Roč. 1153, FEB 2018 (2018), s. 78-84Number of pages 7 s. Language eng - English Country NL - Netherlands Keywords Thallium cation ; meso-Octamethylcalix[4]pyrrole ; Complexation ; DFT calculations ; Structures Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry Institutional support UFCH-W - RVO:61388955 UT WOS 000416191800011 EID SCOPUS 85030551831 DOI 10.1016/j.molstruc.2017.09.103 Annotation 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2019
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