Proton antenna effect of the y-cyclodextrin outer surface, measured by excited state proton transfer

Article Abstract:

A time-resolved fluorescence spectroscopy study supplemented by molecular modeling and dynamics simulations is conducted to determine the reversible proton dissociation and geminate recombination of the common photoacid, 8-hydroxypyrene-1,3,6-trisulfonate(pyranine), either in dilute aqueous solution or when forming a complex with y-cyclodextrin (y-CD). The results show that the pyranine in the complex can assume more than one level of interaction with the solvent, as the polysugar torus surrounding the pyranine perturbs the hydrogen bond in the dye's immediate vicinity and deforms the electrostatic potential inside the Coulomb cage, resulting in significant changes from a simple spheric symmetry.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Sulfur Compounds, Usage, Cyclodextrins, Excited state chemistry, Fluorescence spectroscopy, Structure, Sulphur compounds

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Minimum energy pathways for proton transfer between adjacent sites exposed to water

Article Abstract:

The conjugate peak refinement algorithm and a quantum-mechanical potential are used to study the proton transfer (PT) reactions between adjacent sites exposed to water through the calculation the minimum energy pathways (MEPs). The MEP calculations have shown that the transition state is highly strained and has involved a supramolecular structure in which fluorescein and the interconnecting water molecules are covalently bonded together and the protons are shared between neighboring oxygens.

Water, Binding sites (Biochemistry), Active sites (Biochemistry), Atomic properties

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The mechanism of proton transfer between adjacent sites exposed to water

Article Abstract:

Proton transfer between nearby sites, which are located on rigid scaffolding, employs a pathway that utilizes the ordered water in the first solvation layer as the carrier is studied. The mechanism can offer an effecting mechanism by which protons are transferred between sites with little loss to the bulk.

Chemistry, Physical and theoretical, Physical chemistry, Scaffolding

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