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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