Computational determination of aqueous pK(sub a) values of protonated benzimidazoles (part 1)

Article Abstract:

Different methods are described for the accurate determination of aqueous pK(sub a) values of protonated benzimidazoles. Two distinct equations are used for the calculation of pK(sub a) values and direct calculations are performed at four levels of theory for the full set of compounds, followed by correlations between the experimental and calculated data.

Regression analysis

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Computational determination of aqueous p[K.sub.a] values of protonated benzimidazoles (Part 2)

Article Abstract:

An effective computational procedure for predicting the aqueous acid equilibrium constants of protonated benzimidazoles at 298.15 K is developed. Results reveal that from 50% water-ethanol p[K.sub.a] values of protonated benzimidazoles, aqueous equilibrium constants could be estimated with reasonable accuracy in most cases.

Water, Thermal properties, Aqueous solution reactions, Chemical properties

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Relaxation dynamics and structural characterization of organic nanoparticles with enhanced emission

Article Abstract:

A reprecipitation method is used to prepare fluorescent organic nanoparticles of 1,4-di[(E)-2-phenyl-1-propenyl]benzene (PPB). Fluorescence transients of PPB show an efficient channel for isomerization that is activated for free PPB in solution but inhibited in PPB forming nanoparticles.

Isomerization, Precipitation (Chemistry)

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