Ab initio studies on the chain of contact ion pairs of magnesium sulfate in supersaturated state of aqueous solution

Xingchen Zhang; Yunhong Zhang; Qianshu Li

doi:10.1016/S0166-1280(02)00260-9

Ab initio studies on the chain of contact ion pairs of magnesium sulfate in supersaturated state of aqueous solution

Xingchen Zhang^*, Yunhong Zhang, Qianshu Li

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Beijing Institute of Technology

Research output: Contribution to journal › Article › peer-review

32 Citations (Scopus)

Abstract

In order to understand the formation of contact ion pairs as well as the chain of contact ion pairs detected by Raman technique in single supersaturated aqueous MgSO₄ droplets levitated in an electrodynamic balance, ab initio method is used to optimize the geometry of several model units of the contact ion pairs. A series of contact ion model structures of monodentate and bidentate have been obtained on the basis of 6-31 + G*. Tetracooperated contact ions with chain structure for (MgSO₄)_n (n = 1, 2, 3, 4) as well as hexacooperated contact ions for (Mg2H₂OSO₄)_n (n = 1, 2, 3, 4) have also been optimized which is used to express the gel state of MgSO₄ aqueous solution in supersaturated state.

Original language	English
Pages (from-to)	19-30
Number of pages	12
Journal	Journal of Molecular Structure: THEOCHEM
Volume	594
Issue number	1-2
DOIs	https://doi.org/10.1016/S0166-1280(02)00260-9
Publication status	Published - 11 Oct 2002

Keywords

Ab initio computing
Aqueous solution
Contact ion pair
Magnesium sulfate

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10.1016/S0166-1280(02)00260-9

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title = "Ab initio studies on the chain of contact ion pairs of magnesium sulfate in supersaturated state of aqueous solution",

abstract = "In order to understand the formation of contact ion pairs as well as the chain of contact ion pairs detected by Raman technique in single supersaturated aqueous MgSO4 droplets levitated in an electrodynamic balance, ab initio method is used to optimize the geometry of several model units of the contact ion pairs. A series of contact ion model structures of monodentate and bidentate have been obtained on the basis of 6-31 + G*. Tetracooperated contact ions with chain structure for (MgSO4)n (n = 1, 2, 3, 4) as well as hexacooperated contact ions for (Mg2H2OSO4)n (n = 1, 2, 3, 4) have also been optimized which is used to express the gel state of MgSO4 aqueous solution in supersaturated state.",

keywords = "Ab initio computing, Aqueous solution, Contact ion pair, Magnesium sulfate",

author = "Xingchen Zhang and Yunhong Zhang and Qianshu Li",

year = "2002",

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T1 - Ab initio studies on the chain of contact ion pairs of magnesium sulfate in supersaturated state of aqueous solution

AU - Zhang, Xingchen

AU - Zhang, Yunhong

AU - Li, Qianshu

PY - 2002/10/11

Y1 - 2002/10/11

N2 - In order to understand the formation of contact ion pairs as well as the chain of contact ion pairs detected by Raman technique in single supersaturated aqueous MgSO4 droplets levitated in an electrodynamic balance, ab initio method is used to optimize the geometry of several model units of the contact ion pairs. A series of contact ion model structures of monodentate and bidentate have been obtained on the basis of 6-31 + G*. Tetracooperated contact ions with chain structure for (MgSO4)n (n = 1, 2, 3, 4) as well as hexacooperated contact ions for (Mg2H2OSO4)n (n = 1, 2, 3, 4) have also been optimized which is used to express the gel state of MgSO4 aqueous solution in supersaturated state.

AB - In order to understand the formation of contact ion pairs as well as the chain of contact ion pairs detected by Raman technique in single supersaturated aqueous MgSO4 droplets levitated in an electrodynamic balance, ab initio method is used to optimize the geometry of several model units of the contact ion pairs. A series of contact ion model structures of monodentate and bidentate have been obtained on the basis of 6-31 + G*. Tetracooperated contact ions with chain structure for (MgSO4)n (n = 1, 2, 3, 4) as well as hexacooperated contact ions for (Mg2H2OSO4)n (n = 1, 2, 3, 4) have also been optimized which is used to express the gel state of MgSO4 aqueous solution in supersaturated state.

KW - Ab initio computing

KW - Aqueous solution

KW - Contact ion pair

KW - Magnesium sulfate

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ER -

Ab initio studies on the chain of contact ion pairs of magnesium sulfate in supersaturated state of aqueous solution

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Keywords

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