Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Experimental and Theoretical Evidence for an Octahedral Coordination of AlEDTA- in Aqueous Solution

Published

Author(s)

Orkid Coskuner, Michael Hay, Emily Jarvis, Anne M. Chaka, Satis Myneni

Abstract

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-.
Citation
Journal of Physical Chemistry A

Keywords

AlEDTA-, DFT, IR, metal-organic, MP2

Citation

Coskuner, O. , Hay, M. , Jarvis, E. , Chaka, A. and Myneni, S. (2008), Experimental and Theoretical Evidence for an Octahedral Coordination of AlEDTA- in Aqueous Solution, Journal of Physical Chemistry A (Accessed June 21, 2024)

Issues

If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.

Created October 16, 2008