Ion-Solvent and Solvent-Solvent Interactions. X-ray Study of Aqueous Alkali Chloride Solutions

Pálinkás, G.; Radnai, T.; Hajdu, F.

doi:10.1515/zna-1980-0121

Cited by 92 publications

(50 citation statements)

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“…The RDF for the Cl − ion and oxygens of water shows a first peak at ∼3.2Å, which agrees with the experimental Cl − -H 2 O bond length obtained by X-ray and neutron diffraction measurements. 48,49 The first peak has a distribution range from 2.9Å to ∼ 4.0Å. The RDF for the ion and hydrogens of water contains a nearest-neighbor peak near 2.3Å.…”

Section: A Local Hydration Structure In Amoeba Simulationsmentioning

confidence: 99%

Polarization and charge transfer in the hydration of chloride ions

Zhao

Rogers

Beck

2010

The Journal of Chemical Physics

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A theoretical study of the structural and electronic properties of the chloride ion and water molecules in the first hydration shell is presented. The calculations are performed on an ensemble of configurations obtained from molecular dynamics simulations of a single chloride ion in bulk water. The simulations utilize the polarizable AMOEBA force field for trajectory generation, and MP2-level calculations are performed to examine the electronic structure properties of the ions and surrounding waters in the external field of more distant waters. The ChelpG method is employed to explore the effective charges and dipoles on the chloride ions and first-shell waters. The Quantum Theory of Atoms in Molecules (QTAIM) is further utilized to examine charge transfer from the anion to surrounding water molecules. The clusters extracted from the AMOEBA simulations exhibit high probabilities of anisotropic solvation for chloride ions in bulk water. From the QTAIM analysis, 0.2 elementary charges are transferred from the ion to the first-shell water molecules. The default AMOEBA model overestimates the average dipole moment magnitude of the ion compared with the estimated quantum mechanical value. The average magnitude of the dipole moment of the water molecules in the first shell treated at the MP2 level, with the more distant waters handled with an AMOEBA effective charge model, is 2.67 D. This value is close to the AMOEBA result for first-shell waters (2.72 D) and is slightly reduced from the bulk AMOEBA value (2.78 D). The magnitude of the dipole moment of the water molecules in the first solvation shell is most strongly affected by the local water-water interactions and hydrogen bonds with the second solvation shell, rather than by interactions with the ion.

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Section: A Local Hydration Structure In Amoeba Simulationsmentioning

confidence: 99%

Polarization and charge transfer in the hydration of chloride ions

Zhao

Rogers

Beck

2010

The Journal of Chemical Physics

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“…The total X-ray structure function I (s) is the weighted sum of the partial site-site structure functions [14]:…”

Section: X-ray Structure Functionmentioning

confidence: 99%

Investigation of the Structure of Liquid Pyridine: a Molecular Dynamics Simulation, an RISM, and an X-ray Diffraction Study

Bakó

Radnai

Pálinkás

1996

Zeitschrift Für Naturforschung A

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The structure of liquid pyridine is investigated by molecular dynamics simulation and the RISM integral equation methods. The calculated total radial distribution functions (RDF) are compared with the experimental RDF's, obtained by X-ray diffraction measurement. It is shown that the local structure of liquid pyridine is mainly determined by the dipole-dipole interaction between the molecules. The local order is characterized by the pair distribution functions, angular correlation functions and orientational distributions. Dynamical properties (self-diffusion coefficients, rotational correlation times and reorientational correlation times) calculated on the basis of MD results are in good agreement with experimental data.

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“…This gave a total of 40 000 to 240 000 counts per point. The method of measurement and data treatment were as previously reported, 26 including corrections for background, polarization, absorption, subtraction of the scattering pattern of the empty cell, and conversion of the corrected intensities into absolute units. Since the samples were of high purity and some of them very concentrated, the material of the polymer windows was ca.…”

Section: X-ray Diffraction Measurementsmentioning

confidence: 99%

The structure of hyperalkaline aqueous solutions containing high concentrations of gallium – a solution X-ray diffraction and computational study

Radnai

Bálint

Bakó

et al. 2014

Phys. Chem. Chem. Phys.

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Highly concentrated alkaline NaOH/Ga(OH) 3 solutions with 1.18 M Ga(III) T 2.32 M and 2.4 M NaOH T 4.9 M (where the subscript T denotes total or analytical concentrations) have been prepared and investigated by solution X -ray diffraction and also by ab initio quantum chemical calculations. The data obtained are consistent with the presence of only one predominant Ga(III)-bearing species in these solutions, that is the tetrahedral hydroxo complex Ga(OH) 4 -. This finding is in stark contrast to that found for Al(III)-containing solutions of similar concentrations, in which, besides the monomeric complex, an oxo-bridged dimer was also found to form. From the solution X -ray diffraction measurements, the formation of the dimeric (OH) 3 Ga-O-Ga(OH) 3 2-could not unambiguously be shown, however, from the comparison of experimental IR, Raman and 71 Ga NMR spectra with calculated ones, its formation can be safely excluded. Moreover, higher mononuclear stepwise hydroxo complexes, like Ga(OH) 6 3-, that have been claimed to exist by others in the literature, was not possible to experimentally detect in these solutions with any of the spectroscopic techniques used.

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Ion-Solvent and Solvent-Solvent Interactions. X-ray Study of Aqueous Alkali Chloride Solutions

Cited by 92 publications

References 0 publications

Polarization and charge transfer in the hydration of chloride ions

Polarization and charge transfer in the hydration of chloride ions

Investigation of the Structure of Liquid Pyridine: a Molecular Dynamics Simulation, an RISM, and an X-ray Diffraction Study

The structure of hyperalkaline aqueous solutions containing high concentrations of gallium – a solution X-ray diffraction and computational study

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