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

doi:10.1002/poc.3085

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 journal › Article › peer-review

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 language	English
Pages (from-to)	295-305
Number of pages	11
Journal	Journal of Physical Organic Chemistry
Volume	26
Issue number	4
DOIs	https://doi.org/10.1002/poc.3085
Publication status	Published - 30 Jan 2013

Bibliographical note

Keywords

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

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Marcos, P. M., Teixeira, F. A., Segurado, M. A. P., Ascenso, J. R., Bernardino, R. J., Cragg, P., Michel, S., Hubscher-Brude, V., & Arnaud-Neu, F. (2013). 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. Journal of Physical Organic Chemistry, 26(4), 295-305. https://doi.org/10.1002/poc.3085

@article{b512a643f78944b6b0000a627599e3fd,

title = "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",

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.",

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

author = "Marcos, \{Paula M.\} and Teixeira, \{Filipa A.\} and Segurado, \{Manuel A. P.\} and Ascenso, \{Jos{\'e} R.\} and Bernardino, \{Raul J.\} and Peter Cragg and Sylvia Michel and V{\'e}ronique Hubscher-Brude and Fran{\c c}oise Arnaud-Neu",

note = "{\textcopyright} 2013 John Wiley \& Sons, Ltd.",

year = "2013",

month = jan,

day = "30",

doi = "10.1002/poc.3085",

language = "English",

volume = "26",

pages = "295--305",

journal = "Journal of Physical Organic Chemistry",

issn = "0894-3230",

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}

Marcos, PM, Teixeira, FA, Segurado, MAP, Ascenso, JR, Bernardino, RJ, Cragg, P, Michel, S, Hubscher-Brude, V & Arnaud-Neu, F 2013, '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', Journal of Physical Organic Chemistry, vol. 26, no. 4, pp. 295-305. https://doi.org/10.1002/poc.3085

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

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - 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

AU - Marcos, Paula M.

AU - Teixeira, Filipa A.

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

PY - 2013/1/30

Y1 - 2013/1/30

N2 - 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.

AB - 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.

KW - calixarenes

KW - DFT

KW - hexahomotrioxacalix[3]arene

KW - metal cation binding

KW - microcalorimetry

KW - proton NMR spectrometry

KW - pyridyl derivatives

KW - UV–vis spectrophotometry

U2 - 10.1002/poc.3085

DO - 10.1002/poc.3085

M3 - Article

SN - 0894-3230

VL - 26

SP - 295

EP - 305

JO - Journal of Physical Organic Chemistry

JF - Journal of Physical Organic Chemistry

IS - 4

ER -

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

Abstract

Bibliographical note

Keywords

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