Molecules (Nov 2021)

Molecular Interactions between Methylene Blue and Sodium Alginate Studied by Molecular Orbital Calculations

  • Pasika Temeepresertkij,
  • Michio Iwaoka,
  • Satoru Iwamori

DOI
https://doi.org/10.3390/molecules26227029
Journal volume & issue
Vol. 26, no. 22
p. 7029

Abstract

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A methylene blue (MB) indicator embedded in sodium alginate (SA) film was previously examined for detecting active oxygen species. In a previous study, spectrometry was used to identify and characterize the MB/SA complex. However, the decolorization mechanism was not fully assessed. In this study, our aim is to conduct computational calculations at the B3LYP/6-31G(d) level to clarify the exact types and positions of the interaction that cause the decolorization in MB. The results demonstrate that MB/SA interacts with carboxylates (-COO(superscript)-(superscript)) of SA and the N, C, and S atoms of MB, confirming previous experimental observations.

Keywords