Differential hydration of phenol and phenoxy radical and the energetics of the phenol O-H bond in solution

Article Abstract:

Monte Carlo simulations and thermodynamic perturbation theory calculations were carried out to analyze the differential hydration of phenol (PhOH) and phenoxy radical (PhO). On the basis of the difference in the hydration enthalpy of phenol and phenoxy radical, it is found that the O-H bond dissociation enthalpy in water is above the recommended experimental value for the gas phase by ca.7kcal/mol.

Radicals (Chemistry)

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Solubilization of phenol in an intercalculated surfactant bilayer

Article Abstract:

The solubilization of phenol molecules in an intercalculated surfactant bilayer, formed within the galleries of an inorganic layered sold, CdPS3 is reported. The bilayer, formed by grafting of cetyl trimethylammonium (CTA) ions to the internal surface of CdPS3, functionalizes, the surface, converting it from a hydrophilic to a hydrophobic surface.

Surface active agents, Surface Active Agent Manufacturing, Chemistry, Physical and theoretical, Physical chemistry, Solution (Chemistry), Solutions (Chemistry), Chemical properties

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Substituent effects on the vibronic coupling for the phenyxy/phenol self-exchange reaction

Article Abstract:

The effect of substituents on the vibronic coupling for the phenoxy/phenol self-exchange reaction occurring by a proton-coupled electron transfer mechanism is examined. The results have shown that electron-donating groups have increased the vibronic coupling, while electron-withdrawing groups have attenuated the vibronic coupling.

Observations, Properties, Spin coupling

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