2014
DOI: 10.1039/c4dt01010h
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Abstract: , x=3-8, and radial distribution functions from simulation of the thiosulfate ion, and from experimental LAXS data on the hydrated peroxodisulfate ion in water. Graphical Abstract SynopsisExperimental and simulation data of the thiosulfate ion show large similarities in hydration structure and mechanism with the sulfate ion but with weaker hydration of the terminal sulfur atom in thiosulfate. AbstractTheoretical ab initio quantum mechanical charge field molecular dynamics (QMCF MD) has been applied in conjunct… Show more

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Cited by 9 publications
(21 citation statements)
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“…The chlorate ion display an asymmetric distribution of the minima outside of the hydration shell similar to the sulfite ion. 10 However, the effect is much weaker due to the lower charge density on the chlorate ion. Fitting of the hydrogen bond correlation functions gave hydrogen bond lifetimes for O⋯HO aq of 0.42, 0.16 and 0.14 ps for ClO 2 − , ClO 3 − and ClO 4 − , respectively, Table 3 and Figure 4.…”
Section: Resultsmentioning
confidence: 99%
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“…The chlorate ion display an asymmetric distribution of the minima outside of the hydration shell similar to the sulfite ion. 10 However, the effect is much weaker due to the lower charge density on the chlorate ion. Fitting of the hydrogen bond correlation functions gave hydrogen bond lifetimes for O⋯HO aq of 0.42, 0.16 and 0.14 ps for ClO 2 − , ClO 3 − and ClO 4 − , respectively, Table 3 and Figure 4.…”
Section: Resultsmentioning
confidence: 99%
“…Instead the hydrating water molecules are transported to the lone electron-pair region where it is exchanged with bulk water, Figure 7 upper right. 10 This is a complex water exchange mechanism which extend the lifetime of these water molecules compared to direct exchange. Therefore, the MRT for the sulfite ion is not comparable with the MRT values given above for the sulfate, perchlorate and thiosulfate ions, Table 5.…”
Section: Resultsmentioning
confidence: 99%
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