Contribution of the basal planes to carbon basicity: an ab initio study of the H3O+-pi interaction in cluster models

Article Abstract:

Research was conducted to examine the contribution of the basal planes to carbon basicity of pi-cation interactions in aromatic systems using ab initio calculations on several cluster models. Computational results reveal that the pi-cation binding energy is enlarged due to the effects of pi-pi contacts and the condensed aromatic rings. Theoretical results demonstrate that the pi-cation interaction of H3O+ with the basal plane of a carbon surface could energetically compete with full aqueous solvation in binding the H2O+ cations.

Carbon, Surface energy

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LiCl-(n-Bu)4NCl-H2O at 25 degrees C

Article Abstract:

The effect of cation size on the interaction in solutions containing the tetrabutylammonium cation is considered. The presence of the lithium ion boosts the hydrogen bonding and structure of the bulk water, increasing the hydrophobicity of the clathrate-forming salt, tetrabutylammonium chloride.

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Cation sublattice disorder induced by swift heavy ions in [MgAl.sub.2][O.sub.4] and [ZnAl.sub.2][O.sub.4] spinels: [super 27]Al solid-state NMR study

Article Abstract:

[super 27]Al solid-state NMR study is conducted to explain the cation sublattice disorder induced in [MgAl.sub.2][O.sub.4] and [ZnAl.sub.2][O.sub.4] spinels by the swift heavy ions.

Science & research, Administration of Air and Water Resource and Solid Waste Management Programs, Radioactive Waste Disposal, Usage, Technology application, Nuclear magnetic resonance spectroscopy, Spinel group, Heavy ions

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