Molecular Interactions between Methylene Blue and Sodium Alginate Studied by Molecular Orbital Calculations
Keyword(s):
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.
2019 ◽
Vol 139
(3)
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pp. 54-60
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2021 ◽
Vol 947
(1)
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pp. 012015
2020 ◽
Vol 140
(11)
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pp. 529-533
2014 ◽
Vol 4
(1)
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pp. 1
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Keyword(s):
2015 ◽
Vol 119
(21)
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pp. 11792-11799
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1993 ◽
Vol 292
(3)
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pp. 276-277
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