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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/4004

Title: POTENTIAL OF MEAN FORCE OF THE SODIUM-CHLORIDE ION-PAIR IN DIMETHYL-SULFOXIDE - A CONSTRAINED MOLECULAR-DYNAMICS STUDY
Authors: MADHUSOODANAN, M
TEMBE, BL
Keywords: dipolar aprotic media
alpha-cyano esters
beta-keto-esters
synthetic applications
statistical-mechanics
computer-simulations
dielectric-constant
aqueous-solution
malonate esters
x-ray
Issue Date: 1994
Publisher: AMER CHEMICAL SOC
Citation: JOURNAL OF PHYSICAL CHEMISTRY, 98(28), 7090-7094
Abstract: The molecular dynamics simulations of the Na+-Cl- ion pair in DMSO have been performed to obtain the potential of mean force (PMF) and the mean force between the Na+ and the Cl- ions at room temperature. The reaction field method has been used to estimate the effect of the long-range interactions. The results obtained are compared with the reported potential of mean force of Na+-Cl- ion pair in water. The mean force potential in DMSO shows that the contact ion pair (CIP) is much stabler than the solvent-separated ion pair (SSIP), whereas in water, the SSIP is as stable as the CIP. The barrier for crossing from the contact ion pair to the solvent-separated ion pair in DMSO is much larger than the corresponding value in water, whereas the barriers for crossing from the SSIP to the CIP are similar in both these solvents. The density profiles of all the interaction sites around the ion pair at the first minimum in the PMF have also been presented.
URI: http://dx.doi.org/10.1021/j100079a032
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4004
http://hdl.handle.net/10054/4004
ISSN: 0022-3654
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