• ANASTASIIA KLOCHKOVA

      Articles written in Journal of Chemical Sciences

    • Protonation of Patented Blue V in aqueous solutions: theoretical and experimental studies

      KATERYNA BEVZIUK ALEXANDER CHEBOTAREV MAKSYM FIZER ANASTASIIA KLOCHKOVA KONSTANTIN PLIUTA DENYS SNIGUR

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      The acid-base properties of the Patented Blue V dye were studied by spectrophotometry and tristimulus colourimetry. The mechanism of protonation of Patented Blue V has been investigated with semiempirical and DFT methods.The quantum chemical calculations of total energy defined the most stable isomer foreach protonated form in water solution. In addition to thermodynamic parameters, the condensed Fukui function and molecular electrostatic potential were successfully used as reactivity descriptors for the determination of the most favorable site for protonation. Moreover, for the explanation of the structure of the most deprotonated form of the dye in highly basic medium, the weak intramolecular interactions were investigated with the reduced density gradient function. The semi-empirical calculations of absorbance spectra explained the changing of the colour of the dye for the different protonated states. It has been shown that the dominant form of the Patented BlueVwas the electro-neutral form, and themolar absorptivity (ε639= 1.06×105dm3 ·mol-1 ·cm-1) increaseswith the increase of the dielectric permittivity of the solvent. The replacement of polar solvents by less polar ones is causing a bathochromic shift of the absorption band of the dye, the value of which is correlated with thevalue of the Hansen parameter

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