Experimental and Theoretical Evidence for an Octahedral Coordination of AlEDTA- in Aqueous Solution
Orkid Coskuner, Michael Hay, Emily Jarvis, Anne M. Chaka, Satis Myneni
The structure of the AlEDTA- (EDTA=ethylenediaminetetraacetate) complex in aqueous solution and its relationship to its crystalline structure have been debated based on X-ray and NMR measurements with different interpretations of the spectra suggesting different coordination. In this work, we determine the coordination of aqueous AlEDTA- by employing first principles studies and IR measurements. Our calculated thermodynamic results and vibrational frequencies as well as IR measurements indicate that AlEDTA- favors octahedral coordination in aqueous solution. Furthermore, the predicted crystalline and solution phase structures of AlEDTA- are similar and agree well with recent X-ray measurements, supporting the strong chelating nature of this metal organic complex in solution. This study holds implications for processes crucial to environmental chemistry and medicinal chemistry due to the impact of structure on the bioactivity and kinetics of AlEDTA-.
Journal of Physical Chemistry A
AlEDTA-, DFT, IR, metal-organic, MP2
, Hay, M.
, Jarvis, E.
, Chaka, A.
and Myneni, S.
Experimental and Theoretical Evidence for an Octahedral Coordination of AlEDTA- in Aqueous Solution, Journal of Physical Chemistry A
(Accessed November 30, 2023)