Is iodate a strongly hydrated cation?
(2011) In Journal of Physical Chemistry Letters 2(20). p.2650-2654- 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 (IO
3
-) 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-O
H2O distance of 2.94 Å. This is the orientation of water hydrating a cation. Further, approximately 2-3 water molecules hydrate each O of IO
... (More)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 (IO
(Less)
3
-) 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-O
H2O distance of 2.94 Å. This is the orientation of water hydrating a cation. Further, approximately 2-3 water molecules hydrate each O of IO
3
- through their H atoms in an orientation of the water that is expected for an anion at an I-O
H2O distance of 3.83 Å. We predict that this structure persists, although to a much lesser degree, for BrO
3
-, and ClO
3
-. This type of local microstructure profoundly affects the behavior of the "anion" at interfaces and how it interacts with other ionic species in solution.
- author
- Baer, Marcel D. ; Pham, Van-Thai LU ; Fulton, John L. ; Schenter, Gregory K. ; Balasubramanian, Mahalingam and Mundy, Christopher J.
- publishing date
- 2011-10-20
- type
- Contribution to journal
- publication status
- published
- in
- Journal of Physical Chemistry Letters
- volume
- 2
- issue
- 20
- pages
- 5 pages
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- scopus:80054909624
- ISSN
- 1948-7185
- DOI
- 10.1021/jz2011435
- language
- English
- LU publication?
- no
- id
- f47245be-46cf-442b-b274-0d1d8ee71276
- date added to LUP
- 2019-06-30 09:50:22
- date last changed
- 2022-01-31 22:55:43
@article{f47245be-46cf-442b-b274-0d1d8ee71276,
abstract = {{<p>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 (IO<br>
<sub>3</sub><br>
<sup>-</sup>) 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-O<br>
<sub>H2O</sub> distance of 2.94 Å. This is the orientation of water hydrating a cation. Further, approximately 2-3 water molecules hydrate each O of IO<br>
<sub>3</sub><br>
<sup>-</sup> through their H atoms in an orientation of the water that is expected for an anion at an I-O<br>
<sub>H2O</sub> distance of 3.83 Å. We predict that this structure persists, although to a much lesser degree, for BrO<br>
<sub>3</sub><br>
<sup>-</sup>, and ClO<br>
<sub>3</sub><br>
<sup>-</sup>. This type of local microstructure profoundly affects the behavior of the "anion" at interfaces and how it interacts with other ionic species in solution.</p>}},
author = {{Baer, Marcel D. and Pham, Van-Thai and Fulton, John L. and Schenter, Gregory K. and Balasubramanian, Mahalingam and Mundy, Christopher J.}},
issn = {{1948-7185}},
language = {{eng}},
month = {{10}},
number = {{20}},
pages = {{2650--2654}},
publisher = {{The American Chemical Society (ACS)}},
series = {{Journal of Physical Chemistry Letters}},
title = {{Is iodate a strongly hydrated cation?}},
url = {{http://dx.doi.org/10.1021/jz2011435}},
doi = {{10.1021/jz2011435}},
volume = {{2}},
year = {{2011}},
}