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Hydration of oxo anions

a combined computational and experimental structure and dynamics study in aqueous solutions

Eklund, Lars (2014). Hydration of oxo anions. Diss. (sammanfattning/summary) Uppsala : Sveriges lantbruksuniv., Acta Universitatis agriculturae Sueciae, 1652-6880 ; 2014:8
ISBN 978-91-576-7964-2
eISBN 978-91-576-7965-9
[Doctoral thesis]

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Abstract

The structure and dynamics of several hydrated oxo anions were studied using multiple methodologies. Aqueous solutions of sulfate, sulfite, thiosulfate, peroxysulfate, selenite, selenate, hypochlorite, chlorite, chlorate, perchlorate, bromate, iodate and periodate salts were studied using large angle X-ray scattering (LAXS) and extended X-ray absorption fine structure (EXAFS) spectroscopy. The thiosulfate, selenite and selenate salts were also studied using double difference infrared spectroscopy (DDIR). Moreover, the sulfite, sulfate thiosulfate, chlorite, chlorate and perchlorate ions were simulated using quantum mechanical charge field (QMCF). The periodate ion was shown to have only meta configuration in aqueous solution, while both meta and ortho configurations are present in solid state. The studies showed that the anions could be placed in two main groups, one with asymmetric and another with symmetric
hydration. In the asymmetric group consisting of sulfite, selenite, chlorite and chlorate ions where the lone electron-pair of the central atom showed substantially weaker interaction with a longer distance to the water molecules near the lone electron-pair than to those near the oxygens bound to the ion. The symmetric group, sulfate, peroxysulfate, selenate, perchlorate, and periodate ions showed a symmetric interaction with one M-(O

Authors/Creators:Eklund, Lars
Title:Hydration of oxo anions
Subtitle:a combined computational and experimental structure and dynamics study in aqueous solutions
Series/Journal:Acta Universitatis agriculturae Sueciae (1652-6880)
Year of publishing :2014
Volume:2014:8
Number of Pages:50
Papers/manuscripts:
NumberReferences
I.Lars Eklund, Thomas S. Hofer, Andreas B. Pribil, Bernd M. Rode and Ingmar Persson(2012). On the Structure and Dynamics of the Hydrated Sulfite Ion in Aqueous Solution – An ab initio QMCF MD Simulation and Large Angle X-ray Scattering Study, Dalton Trans., 2012, 41 (17), 5209 - 5216.
II.Lars Eklund, Ingmar Persson. Structure and hydrogen bonding of the hydrated selenite and selenate ions in aqueous solution, Dalton Trans., 2014, 43 (17), 6315 - 6321.
III.Lars Eklund, Thomas S. Hofer, Alexander K. H Weiss, Andreas O. Tirler and Ingmar Persson. Detailed structure elucidation of the hydrated thiosulfate ion using QMCF MD simulation and large angle X-ray scattering in aqueous solution, (Manuscript)
IV.Lars Eklund, Thomas S. Hofer and Ingmar Persson Structure and water exchange dynamics of hydrated oxo halo ions in aqueous solution using QMCF MD simulation, large angle X-ray scattering and EXAFS,(Manuscript)
Place of Publication:Uppsala
Publisher:Institutionen för kemi och bioteknologi, Sveriges lantbruksuniversitet
ISBN for printed version:978-91-576-7964-2
ISBN for electronic version:978-91-576-7965-9
ISSN:1652-6880
Language:English
Publication Type:Doctoral thesis
Full Text Status:Public
Agris subject categories.:X Agricola extesions > X50 Chemistry
Subjects:(A) Swedish standard research categories 2011 > 1 Natural sciences > 104 Chemical Sciences > Physical Chemistry
(A) Swedish standard research categories 2011 > 1 Natural sciences > 104 Chemical Sciences > Inorganic Chemistry
(A) Swedish standard research categories 2011 > 1 Natural sciences > 104 Chemical Sciences > Theoretical Chemistry
Agrovoc terms:hydration, solutions, chemicophysical properties, simulation, models
Keywords:hydration, oxoanion, coordination, QMCF/MD, LAXS, EXSAFS, DDIR, simulation, XANES
URN:NBN:urn:nbn:se:slu:epsilon-e-1909
Permanent URL:
http://urn.kb.se/resolve?urn=urn:nbn:se:slu:epsilon-e-1909
ID Code:11192
Faculty:NJ - Fakulteten för naturresurser och jordbruksvetenskap
Department:(NL, NJ) > Department of Chemistry and Biotechnology (140101-161231)
External funders:Swedish Research Council
Deposited By: Lars Eklund
Deposited On:20 May 2014 08:21
Metadata Last Modified:02 Dec 2014 11:06

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