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Localization of Hydrophobized Coumarin and Xanthene Acid–Base Indicators in Micelles

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Theoretical and Experimental Chemistry Aims and scope

Specific features of the localization of coumarin and xanthene dye molecules in ionic surfactant micelles of sodium n-dodecyl sulphate and cetyltrimethylammonium bromide have been studied by molecular dynamics simulation. It is shown that the change in the microenvironment of a dye molecule in a micelle after its protonation (deprotonation) depends on both the nature of such a dye and the sign of the micelle charge. It was established that the presence of a long hydrocarbon chain in a dye molecule does not prevent its movement during (de)protonation.

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Acknowledgements

The work was performed with the support of the Ministry of Education and Science of Ukraine (grant No. 0122U001485). The authors express gratitude to D. Nerukh (Aston University, Birmingham, The United Kingdom) for providing computation capacity.

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Authors and Affiliations

  1. V. N. Karazin Kharkiv National University, Kharkiv, Ukraine

    V. S. Farafonov, A. V. Lebed & N. O. Mchedlov-Petrossyan

Authors
  1. V. S. Farafonov
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  2. A. V. Lebed
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  3. N. O. Mchedlov-Petrossyan
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Correspondence to N. O. Mchedlov-Petrossyan.

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Translated from Teoretychna ta Eksperymentalna Khimiya, Vol. 58, No. 3, pp. 163-170, May-June, 2022.

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Farafonov, V.S., Lebed, A.V. & Mchedlov-Petrossyan, N.O. Localization of Hydrophobized Coumarin and Xanthene Acid–Base Indicators in Micelles. Theor Exp Chem 58, 181–189 (2022). https://doi.org/10.1007/s11237-022-09734-5

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  • DOI: https://doi.org/10.1007/s11237-022-09734-5

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