Abstract
We show, through a combination of density function theory-based molecular dynamics simulations (DFT-MD) and experimental X-ray absorption fine structure spectroscopy (XAFS) studies, that the iodate ion (IO3-) contains a local region that is strongly hydrated as a cation. The local region adjoining the I atom is sufficiently electropositive that three hydrating waters are oriented with their O atoms directly interacting with the iodine atom at an I-OH2O distance of 2.94 Å. This is the orientation of water hydrating a cation. Further, approximately 2-3 water molecules hydrate each O of IO3- through their H atoms in an orientation of the water that is expected for an anion at an I-OH2O distance of 3.83 Å. We predict that this structure persists, although to a much lesser degree, for BrO3-, and ClO3-. This type of local microstructure profoundly affects the behavior of the "anion" at interfaces and how it interacts with other ionic species in solution.
| Original language | English |
|---|---|
| Pages (from-to) | 2650-2654 |
| Number of pages | 5 |
| Journal | Journal of Physical Chemistry Letters |
| Volume | 2 |
| Issue number | 20 |
| DOIs | |
| State | Published - Oct 20 2011 |
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