Influence of Pb(II) ions on the EPR properties of the semiquinone radicals of humic acids and model compounds: high field EPR and relativistic DFT studies

The Journal of Physical Chemistry. a
Maciej WitwickiAndrzej Ozarowski

Abstract

X-band (9.76 GHz) and high field (416.00 GHz) electron paramagnetic resonance spectroscopy (EPR) was used to study the interactions between Pb(II) ions and semiquinone radicals of natural humic acids and their simple models. The EPR experiments were performed on powder samples. The formation of Pb(II) complexes with the radicals was accompanied by a significant decrease of g parameters as compared to those observed for parent radicals. Two types of complexes were identified depending on the initial concentration of Pb(II) ions. For one of them the anisotropic hyperfine coupling with the (207)Pb nucleus was observed. Systematic DFT calculations were carried out for complexes with different forms of radical ligands (L(2)(-*), HL(-*), and H(2)L*) derived from 3,4-dihydroxybenzoic acid representing different ligation schemes. The g parameters calculated for the structure characterized by a significant accumulation of spin density on the Pb atom are strongly deviated from the values observed experimentally. Moreover, a decrease of the spin population on all oxygen atoms as a result of complexation of Pb(II) via carboxyl oxygens and protonation of hydroxyl oxygens is required to reproduce the experimental g parameters.

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Citations

Jun 29, 2013·Environmental Science & Technology·Silvia OrsettiFernando V Molina
Jun 6, 2012·Inorganic Chemistry·Manas Kumar BiswasPrasanta Ghosh
Jun 19, 2015·Chemosphere·Maria JerzykiewiczJulia Jezierska
Oct 27, 2012·The Journal of Physical Chemistry. B·Agnieszka LewińskaKazimiera A Wilk
Oct 10, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Giuseppe M LombardoFrancesco Punzo
Jun 13, 2015·Environmental Science and Pollution Research International·Fengsa ZhouRongliang Qiu
Aug 19, 2010·Environmental Science & Technology·Konstantinos C ChristoforidisYiannis Deligiannakis
Aug 6, 2021·Physical Chemistry Chemical Physics : PCCP·Maciej WitwickiAndrew Ozarowski
Nov 25, 2017·Environmental Science & Technology·Irmina Ćwieląg-PiaseckaJulia Jezierska

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