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Glyphosate complexation to aluminium(III). An equilibrium and structural study in solution using potentiometry, multinuclear NMR, ATR-FTIR, ESI-MS and DFT calculations

Purgel, Mihaly; Takacs, Zoltan; Jonsson, Caroline M.; Nagy, Lajos; Andersson, Ingegard; Banyai, Istvan; Papai, Imre; Persson, Per LU ; Sjoberg, Staffan and Toth, Imre (2009) In Journal of Inorganic Biochemistry 103. p.1426-1438
Abstract
The stoichiometries and stability constants of a series of Al(3+)-N-phosponomethyl glycine (PMG/H(3)L) complexes have been determined in acidic aqueous solution using a combination of precise potentiometric titration data, quantitative (27)Al and (31)P NMR spectra, ATR-FTIR spectrum and ESI-MS measurements (0.6 M NaCl, 25 degrees C). Besides the mononuclear AlH(2)L(2+), Al(H(2)L)(HL), Al(HL)(2)(-) and Al(HL)L(2-), dimeric Al(2)(HL)L(+) and trinuclear Al(3)H(5)L(4)(2+) complexes have been postulated. (1)H and (31)P NMR data show that different isomers co-exist in solution and the isomerization reactions are slow on the (31)P NMR time scale. The geometries of monomeric and dimeric complexes likely double hydroxo bridged and double... (More)
The stoichiometries and stability constants of a series of Al(3+)-N-phosponomethyl glycine (PMG/H(3)L) complexes have been determined in acidic aqueous solution using a combination of precise potentiometric titration data, quantitative (27)Al and (31)P NMR spectra, ATR-FTIR spectrum and ESI-MS measurements (0.6 M NaCl, 25 degrees C). Besides the mononuclear AlH(2)L(2+), Al(H(2)L)(HL), Al(HL)(2)(-) and Al(HL)L(2-), dimeric Al(2)(HL)L(+) and trinuclear Al(3)H(5)L(4)(2+) complexes have been postulated. (1)H and (31)P NMR data show that different isomers co-exist in solution and the isomerization reactions are slow on the (31)P NMR time scale. The geometries of monomeric and dimeric complexes likely double hydroxo bridged and double phosphonate bridged isomers have been optimized using DFT ab initio calculations starting from rational structural proposals. Energy calculations using the PCM solvation method also support the co-existence of isomers in solutions. (C) 2009 Elsevier Inc. All rights reserved. (Less)
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author
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Inorganic Biochemistry
volume
103
pages
1426 - 1438
publisher
Elsevier
external identifiers
  • scopus:70350005193
ISSN
1873-3344
DOI
10.1016/j.jinorgbio.2009.06.011
language
English
LU publication?
no
id
9eca21d0-3c36-443c-a1a7-f46bab0f4d43 (old id 4332345)
date added to LUP
2014-03-04 09:46:38
date last changed
2017-09-10 03:59:58
@article{9eca21d0-3c36-443c-a1a7-f46bab0f4d43,
  abstract     = {The stoichiometries and stability constants of a series of Al(3+)-N-phosponomethyl glycine (PMG/H(3)L) complexes have been determined in acidic aqueous solution using a combination of precise potentiometric titration data, quantitative (27)Al and (31)P NMR spectra, ATR-FTIR spectrum and ESI-MS measurements (0.6 M NaCl, 25 degrees C). Besides the mononuclear AlH(2)L(2+), Al(H(2)L)(HL), Al(HL)(2)(-) and Al(HL)L(2-), dimeric Al(2)(HL)L(+) and trinuclear Al(3)H(5)L(4)(2+) complexes have been postulated. (1)H and (31)P NMR data show that different isomers co-exist in solution and the isomerization reactions are slow on the (31)P NMR time scale. The geometries of monomeric and dimeric complexes likely double hydroxo bridged and double phosphonate bridged isomers have been optimized using DFT ab initio calculations starting from rational structural proposals. Energy calculations using the PCM solvation method also support the co-existence of isomers in solutions. (C) 2009 Elsevier Inc. All rights reserved.},
  author       = {Purgel, Mihaly and Takacs, Zoltan and Jonsson, Caroline M. and Nagy, Lajos and Andersson, Ingegard and Banyai, Istvan and Papai, Imre and Persson, Per and Sjoberg, Staffan and Toth, Imre},
  issn         = {1873-3344},
  language     = {eng},
  pages        = {1426--1438},
  publisher    = {Elsevier},
  series       = {Journal of Inorganic Biochemistry},
  title        = {Glyphosate complexation to aluminium(III). An equilibrium and structural study in solution using potentiometry, multinuclear NMR, ATR-FTIR, ESI-MS and DFT calculations},
  url          = {http://dx.doi.org/10.1016/j.jinorgbio.2009.06.011},
  volume       = {103},
  year         = {2009},
}