Cation binding, transport and theoretical calculations of cone-p-tert-butylhexahomotrioxacalix[3]arene tris(acetic acid)

The metal cation binding ability of cone-p-tert-butylhexahomotrioxacalix[3]arene tris(acetic acid) was investigated by 1 H NMR and complementary semi-empirical calculations. NMR showed significant shifts with Na + , K + , Ag + and, to a lesser extent, Pb 2+ . The macrocyclic protons undergoing the g...

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Bibliographic Details
Published in:	Supramolecular chemistry Vol. 27; no. 3; pp. 167 - 173
Main Authors:	Griffiths, Kieran, Sharma, Kushal, Marcos, Paula M., Ascenso, José R., Nind, Jade, Cottet, Kevin, Cragg, Peter J.
Format:	Journal Article
Language:	English
Published:	Abingdon Taylor & Francis 04-03-2015 Taylor & Francis Ltd
Subjects:	calixarenes cation binding homooxacalixarenes NMR NMR titrations Nuclear magnetic resonance PM6 transport studies
Online Access:	Get full text
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Summary:	The metal cation binding ability of cone-p-tert-butylhexahomotrioxacalix[3]arene tris(acetic acid) was investigated by 1 H NMR and complementary semi-empirical calculations. NMR showed significant shifts with Na + , K + , Ag + and, to a lesser extent, Pb 2+ . The macrocyclic protons undergoing the greatest shifts imply that these cations bind inside the cavity composed of the phenoxy and carbonyl oxygen atoms. Metal complexes were modelled using a semi-empirical approach and, in general, their geometry optimised structures were in agreement with NMR data. U-tube transport experiments demonstrated that the macrocycle actively transported Cr 3+ , Fe 3+ , Co 2+ and Cu 2+ through the organic phase.
ISSN:	1061-0278 1029-0478
DOI:	10.1080/10610278.2014.918269