Mechanism of oxidative shuttling for [2]rotaxane in a Stoddart-Heath molecular switch: Density functional theory study with continuum-solvation model
Article Abstract:
The oxidation of the central components of the Stoddart- Heath [2]rotaxane molecular switch in AN is studied using DFT (B3LYP) and the Poisson-Boltzmann continuum-solvation model. A quantum mechanics (QM) study of the mechanism is reported by which movement of the ring (and in turn the on- off switching) is controlled by the oxidation-reduction process.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Solvation of the N-(1-phenylethyl)-N'-[3-(triethoxysilyl)propyl]-urea chiral stationary phase in mixed alcohol/water solvents
Article Abstract:
A theoretical and experimental study of alcohol/water and alcohol/alcohol solvent mixtures near a surface of N-(1-phenylethyl)-N'-[3-(triethoxysilyl)propyl]-urea (PEPU), a Pirkle-type chiral stationary phase is presented. It is found that the extent of hydrogen bonding at the surface is the dominant contributor to the measured forces.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Contributions from dispersion and born self-free energies to the solvation energies of salt solutions
Article Abstract:
Rashin and Honig demonstrate the Born theory, which provides an accurate means of calculating solvation energies of ions in water. It is demonstrated that there is an important previously ignored contribution due to the ionic dispersion self-free energy.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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