Computer simulation of Na+ and Cl− ions solvation in aqueous mixtures of formamide

Puhovski, Yurii P.; Rode, Bernd M.

doi:10.1016/s0167-7322(01)00156-8

Cited by 3 publications

(5 citation statements)

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“…The variation of partial molal volume of the components with solution composition does not show maxima and minima. Viscosity and dielectric constant plots, however, show small maxima. ,− …”

Section: Discussionmentioning

confidence: 97%

“…It is known that, although the mixture of FA−water are almost ideal, ,− when ions are dissolved in the mixture, there is preferential solvation of some of them i.e., Na + . The decrease in the negative value of the Δ G tr 0,W-FA for alkali-metal ions with increasing FA content was substantial in the range below 20% FA.…”

Section: Discussionmentioning

confidence: 99%

“…These results suggested that these cations are solvated preferentially by FA molecules which replace water molecules in the solvation sphere of the cations when FA is added to water. Also, the negative Δ G tr 0,W-FA of alkali cations was explained by considering the additional negative charge on the oxygen atom in FA due to mobile π electrons on N−CO induced by alkali-metal ions, which enhances the solvation of the cations for FA. ,,,− …”

Section: Discussionmentioning

confidence: 99%

“…Viscosity and dielectric constant plots, however, show small maxima. 82, [84][85][86][87][88][89][90][91] As can be observed in Figure 3A, there are changes in the chemical shifts as well as in the coupling constants comparing the 1 H NMR spectra of FA bulk with the FA-water mixture. The changes in the chemical shifts and some of the spincoupling constants compared with those in the pure liquid are of particular interest.…”

Section: Ft-ir and 1 H Nmr Of Fa And Fa)water Solubilizate In Reverse...mentioning

confidence: 96%

“…Also, the negative ∆G tr 0,W-FA of alkali cations was explained by considering the additional negative charge on the oxygen atom in FA due to mobile π electrons on N-CdO induced by alkali-metal ions, which enhances the solvation of the cations for FA. 74,82,83,[90][91][92][93][94][95][96][97][98][99][100][101] The problem of ion solvation in mixed solvents, preferential solvation, has been investigated by various techniques, among which NMR methods play an outstanding role. 97 The spectra of FA-water in the reverse micellar system (Figure 3B) reflect the preferential solvation of Na + by FA in the AOT reverse micelles.…”

Section: Ft-ir and 1 H Nmr Of Fa And Fa)water Solubilizate In Reverse...mentioning

confidence: 99%

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Real Structure of Formamide Entrapped by AOT Nonaqueous Reverse Micelles: FT-IR and ¹H NMR Studies

et al. 2005

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Noninvasive techniques such as FT-IR and (1)H NMR spectroscopy have been employed to investigate the solubilization of formamide, FA, and its aqueous solution, FA-water, by sodium 1,4-bis(2-ethylhexyl)sulfosuccinate, AOT, in heptane or isooctane reverse micelles, respectively. Partially deuterated FA (FADH) was used in the FT-IR experiments and nu(OD), n(ND) were analyzed. Also, the nu(C=O) band of FA was investigated. For AOT, the changes of the SO(3)(-) group's symmetric, nu(s), and asymmetric, nu(a), bands were also studied. The results are showing that FA is interacting strongly with the Na+ counterions of the surfactant through electrostatic interactions maintaining their hydrogen bond network present in the FA bulk. Accordingly, partially deuterated FA is "frozen" inside the aggregates and it is possible to detect, by FT-IR technique, the cis and trans isomers. Curve fitting of the nu(OD) (in the FA-water mixture) band requires use of two peaks because the band is asymmetric, not because the solubilizate molecules are present in layers of different structure. The chemical shifts of the (1)H bound to N and C of FA were studied by (1)H NMR. The comparison of the chemical shift of AOT in reverse micelles with FA and the FA-water mixture in the polar core of the aggregate shows that there is a strong preferential solvation of Na+ by FA (through electrostatic interaction) and the AOT's sulfonate group by water (through hydrogen bond interaction).

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Section: Discussionmentioning

confidence: 97%

Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Section: Ft-ir and 1 H Nmr Of Fa And Fa)water Solubilizate In Reverse...mentioning

confidence: 96%

Section: Ft-ir and 1 H Nmr Of Fa And Fa)water Solubilizate In Reverse...mentioning

confidence: 99%

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Real Structure of Formamide Entrapped by AOT Nonaqueous Reverse Micelles: FT-IR and ¹H NMR Studies

et al. 2005

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Structural and dynamical properties of Bi3+ in water

Durdağı

Hofer

Randolf

et al. 2005

Chemical Physics Letters

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Vibrational studies on the selective solvation of Na+ and ClO3− ions in dimethylformamide–formamide mixture

Alves¹,

Soto²,

Hollauer³

et al. 2005

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Computer simulation of Na+ and Cl− ions solvation in aqueous mixtures of formamide

Cited by 3 publications

References 24 publications

Real Structure of Formamide Entrapped by AOT Nonaqueous Reverse Micelles: FT-IR and ¹H NMR Studies

Real Structure of Formamide Entrapped by AOT Nonaqueous Reverse Micelles: FT-IR and ¹H NMR Studies

Structural and dynamical properties of Bi3+ in water

Vibrational studies on the selective solvation of Na+ and ClO3− ions in dimethylformamide–formamide mixture

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Computer simulation of Na+ and Cl− ions solvation in aqueous mixtures of formamide

Cited by 3 publications

References 24 publications

Real Structure of Formamide Entrapped by AOT Nonaqueous Reverse Micelles: FT-IR and 1H NMR Studies

Real Structure of Formamide Entrapped by AOT Nonaqueous Reverse Micelles: FT-IR and 1H NMR Studies

Structural and dynamical properties of Bi3+ in water

Vibrational studies on the selective solvation of Na+ and ClO3− ions in dimethylformamide–formamide mixture

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Product

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Real Structure of Formamide Entrapped by AOT Nonaqueous Reverse Micelles: FT-IR and ¹H NMR Studies

Real Structure of Formamide Entrapped by AOT Nonaqueous Reverse Micelles: FT-IR and ¹H NMR Studies