Solvation structures of sodium halides in dimethyl sulfoxide (DMSO)–methanol (MeOH) mixtures
作者： M. K. Dixit , Timir Hajari , B. L. Tembe
DOI: 10.1080/08927022.2016.1241396
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摘要: AbstractA constrained molecular dynamics technique has been used to study the structures and of solvation shells three sodium halides, namely chloride (Na+–Cl−), bromide (Na+–Br−) iodide (Na+–I−) in DMSO–MeOH mixtures. In case Na+–Cl− Na+–Br−, Na+ is preferentially solvated by DMSO Cl− Br− are methanol contact ion pair (CIP) state. solvent-assisted (SAIP) configuration, ions Na+–Br− also show preferential over DMSO. Na+–I−, only SAIP state for I− methanol. These observations supported calculated excess coordination numbers spatial density maps. The heights transition states barriers CIPs SAIPs/solvent-shared pairs (SSHIPs) significantly affected when mole fraction (xMeOH) changes from 0.0 to...
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