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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| Published in: | Supramolecular chemistry Vol. 27; no. 3; pp. 167 - 173 |
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| Main Authors: | , , , , , , |
| Format: | Journal Article |
| Language: | English |
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Taylor & Francis
04-03-2015
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| Abstract | 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. |
|---|---|
| AbstractList | The metal cation binding ability of cone-p-tert-butylhexahomotrioxacalix[3]arene tris(acetic acid) was investigated by 1H NMR and complementary semi-empirical calculations. NMR showed significant shifts with Na+, K+, Ag+ and, to a lesser extent, Pb2+. 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 Cr3+, Fe3+, Co2+ and Cu2+ through the organic phase. 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. |
| Author | Nind, Jade Griffiths, Kieran Sharma, Kushal Marcos, Paula M. Cragg, Peter J. Cottet, Kevin Ascenso, José R. |
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| Snippet | 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... The metal cation binding ability of cone-p-tert-butylhexahomotrioxacalix[3]arene tris(acetic acid) was investigated by 1H NMR and complementary semi-empirical... |
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| SubjectTerms | calixarenes cation binding homooxacalixarenes NMR NMR titrations Nuclear magnetic resonance PM6 transport studies |
| Title | Cation binding, transport and theoretical calculations of cone-p-tert-butylhexahomotrioxacalix[3]arene tris(acetic acid) |
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