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 (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.
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 (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.
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
SN - 1948-7185
VL - 2
SP - 2650
EP - 2654
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
IS - 20
ER -