Lithium solvation in dimethyl sulfoxide-acetonitrile mixtures
نویسندگان
چکیده
منابع مشابه
Single-ion solvation free energies and the normal hydrogen electrode potential in methanol, acetonitrile, and dimethyl sulfoxide.
The division of thermodynamic solvation free energies of electrolytes into contributions from individual ionic constituents is conventionally accomplished by using the single-ion solvation free energy of one reference ion, conventionally the proton, to set the single-ion scales. Thus, the determination of the free energy of solvation of the proton in various solvents is a fundamental issue of c...
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We study the solvation and the association properties of ion pairs in aqueous dimethyl sulfoxide (DMSO) solution by atomistic molecular dynamics (MD) simulations. The ion pair is composed of two lithium and a single sulfonated diphenyl sulfone ion whose properties are studied under the influence of different DMSO concentrations. For increasing mole fractions of DMSO, we observe a non-ideal beha...
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In the title compound, [Li(CH(3)CN)(4)]PF(6)·CH(3)CN, the asymmetric unit consists of three independent tetra-hedral [Li(CH(3)CN)(4)](+) cations, three uncoordinated PF(6) (-) anions and three uncoordinated CH(3)CN solvent mol-ecules. The three anions are disordered over two sites through a rotation along one of the F-P-F axes. The relative occupancies of the two sites for the F atoms are 0.643...
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Density functional (DFT) calculations at M05-2x/aug-cc-pVDZ level were used to analyze the interactions between dimethyl sulfoxide (DMSO) dimers. The structures obtained have been analyzed with the Atoms in Molecules (AIMs) and Natural Bond Orbital (NBO) methodologies. Four minima were located on the potential energy surface of the dimers. Three types of interactions are observed, CH•••O, CH•••...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2014
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4902837