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]
![]() |
PDF
1MB |
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 Name/Journal: | Acta Universitatis Agriculturae Sueciae | ||||||||||
Year of publishing : | 2014 | ||||||||||
Number: | 2014:8 | ||||||||||
Number of Pages: | 50 | ||||||||||
Papers/manuscripts: |
| ||||||||||
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 |
Repository Staff Only: item control page