Is iodate a strongly hydrated cation?

Marcel D. Baer, Van Thai Pham, John L. Fulton, Gregory K. Schenter, Mahalingam Balasubramanian, Christopher J. Mundy

Research output: Contribution to journalArticlepeer-review

70 Scopus citations

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 languageEnglish
Pages (from-to)2650-2654
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume2
Issue number20
DOIs
StatePublished - Oct 20 2011

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