Is iodate a strongly hydrated cation?

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Is iodate a strongly hydrated cation? / Baer, Marcel D.; Pham, Van-Thai; Fulton, John L.; Schenter, Gregory K.; Balasubramanian, Mahalingam; Mundy, Christopher J.

I: Journal of Physical Chemistry Letters, Vol. 2, Nr. 20, 20.10.2011, s. 2650-2654.

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

Harvard

Baer, MD, Pham, V-T, Fulton, JL, Schenter, GK, Balasubramanian, M & Mundy, CJ 2011, 'Is iodate a strongly hydrated cation?', Journal of Physical Chemistry Letters, vol. 2, nr. 20, s. 2650-2654. https://doi.org/10.1021/jz2011435

APA

Baer, M. D., Pham, V-T., Fulton, J. L., Schenter, G. K., Balasubramanian, M., & Mundy, C. J. (2011). Is iodate a strongly hydrated cation? Journal of Physical Chemistry Letters, 2(20), 2650-2654. https://doi.org/10.1021/jz2011435

CBE

Baer MD, Pham V-T, Fulton JL, Schenter GK, Balasubramanian M, Mundy CJ. 2011. Is iodate a strongly hydrated cation?. Journal of Physical Chemistry Letters. 2(20):2650-2654. https://doi.org/10.1021/jz2011435

MLA

Vancouver

Baer MD, Pham V-T, Fulton JL, Schenter GK, Balasubramanian M, Mundy CJ. Is iodate a strongly hydrated cation? Journal of Physical Chemistry Letters. 2011 okt 20;2(20):2650-2654. https://doi.org/10.1021/jz2011435

Author

Baer, Marcel D. ; Pham, Van-Thai ; Fulton, John L. ; Schenter, Gregory K. ; Balasubramanian, Mahalingam ; Mundy, Christopher J. / Is iodate a strongly hydrated cation?. I: Journal of Physical Chemistry Letters. 2011 ; Vol. 2, Nr. 20. s. 2650-2654.

RIS

TY - JOUR

T1 - Is iodate a strongly hydrated cation?

AU - Baer, Marcel D.

AU - Pham, Van-Thai

AU - Fulton, John L.

AU - Schenter, Gregory K.

AU - Balasubramanian, Mahalingam

AU - Mundy, Christopher J.

PY - 2011/10/20

Y1 - 2011/10/20

N2 - 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 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.

AB - 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 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.

UR - http://www.scopus.com/inward/record.url?scp=80054909624&partnerID=8YFLogxK

U2 - 10.1021/jz2011435

DO - 10.1021/jz2011435

M3 - Article

AN - SCOPUS:80054909624

VL - 2

SP - 2650

EP - 2654

JO - The Journal of Physical Chemistry Letters

JF - The Journal of Physical Chemistry Letters

SN - 1948-7185

IS - 20

ER -