Complexation and DFT studies of lower rim hexahomotrioxacalix[3]arene derivatives bearing pyridyl groups with transition and heavy metal cations. Cone versus partial cone conformation

Paula M. Marcos, Filipa A. Teixeira, Manuel A. P. Segurado, José R. Ascenso, Raul J. Bernardino, Peter Cragg, Sylvia Michel, Véronique Hubscher-Brude, Françoise Arnaud-Neu

Research output: Contribution to journalArticle

Abstract

The binding of representative alkali, alkaline earth, transition and heavy metal cations by 2-pyridylmethoxy derivatives (1b, in cone and partial cone conformations) of p-tert-butylhexahomotrioxacalix[3]arene (1a) was assessed by spectrophotometry, microcalorimetry, proton NMR spectrometry and density functional theory methods.
Original languageEnglish
Pages (from-to)295-305
Number of pages11
JournalJournal of Physical Organic Chemistry
Volume26
Issue number4
DOIs
Publication statusPublished - 30 Jan 2013

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Bearings (structural)
Heavy Metals
Complexation
Discrete Fourier transforms
Transition metals
Conformations
Cations
Cones
Derivatives
Alkaline earth metals
Spectrophotometry
Alkalies
Spectrometry
Density functional theory
Protons
Nuclear magnetic resonance
hexahomotrioxacalix(3)arene

Bibliographical note

© 2013 John Wiley & Sons, Ltd.

Keywords

  • calixarenes
  • DFT
  • hexahomotrioxacalix[3]arene
  • metal cation binding
  • microcalorimetry
  • proton NMR spectrometry
  • pyridyl derivatives
  • UV–vis spectrophotometry

Cite this

Marcos, Paula M. ; Teixeira, Filipa A. ; Segurado, Manuel A. P. ; Ascenso, José R. ; Bernardino, Raul J. ; Cragg, Peter ; Michel, Sylvia ; Hubscher-Brude, Véronique ; Arnaud-Neu, Françoise. / Complexation and DFT studies of lower rim hexahomotrioxacalix[3]arene derivatives bearing pyridyl groups with transition and heavy metal cations. Cone versus partial cone conformation. In: Journal of Physical Organic Chemistry. 2013 ; Vol. 26, No. 4. pp. 295-305.
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Complexation and DFT studies of lower rim hexahomotrioxacalix[3]arene derivatives bearing pyridyl groups with transition and heavy metal cations. Cone versus partial cone conformation. / Marcos, Paula M.; Teixeira, Filipa A.; Segurado, Manuel A. P.; Ascenso, José R.; Bernardino, Raul J.; Cragg, Peter; Michel, Sylvia; Hubscher-Brude, Véronique; Arnaud-Neu, Françoise.

In: Journal of Physical Organic Chemistry, Vol. 26, No. 4, 30.01.2013, p. 295-305.

Research output: Contribution to journalArticle

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AU - Segurado, Manuel A. P.

AU - Ascenso, José R.

AU - Bernardino, Raul J.

AU - Cragg, Peter

AU - Michel, Sylvia

AU - Hubscher-Brude, Véronique

AU - Arnaud-Neu, Françoise

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