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Per Persson. Photo.

Per Persson

Director

Per Persson. Photo.

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

Author

  • Mihaly Purgel
  • Zoltan Takacs
  • Caroline M. Jonsson
  • Lajos Nagy
  • Ingegard Andersson
  • Istvan Banyai
  • Imre Papai
  • Per Persson
  • Staffan Sjoberg
  • Imre Toth

Summary, in English

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.

Publishing year

2009

Language

English

Pages

1426-1438

Publication/Series

Journal of Inorganic Biochemistry

Volume

103

Document type

Journal article

Publisher

Elsevier

Topic

  • Biochemistry and Molecular Biology

Status

Published

ISBN/ISSN/Other

  • ISSN: 1873-3344