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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Manipulation of individual carbon nanotubes and their interaction with surfaces. Adsorption of NH3 and NO2 on single-walled carbon nanotubes
- Abstracts: Comparison of the van der Waals and undulation interactions between uncharged lipid bilayers. Tunable delocalization of unpaired electrons of nitroxide radicals for sickle-cell drug improvements
- Abstracts: Dependence of the L-alanyl-L-alanine conformation on molecular charge determined from ab initio computations and NMR spectra
- Abstracts: Photostimulated generation of defects and surface reactions on a series of wide band gap metal-oxide solids. Pyrene micropartitioning and slubilization by sodium dodecyl sulfate complexes with poly(ethylene glycol)
- Abstracts: Linkage length dependence of intramolecular photoinduced electron transfer reactions in aromatic donor-viologen acceptor molecules linked by polymethylene bridges