Interactions between Methylene Blue and Pullulan According to Molecular Orbital Calculations
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- Temeepresertkij Pasika
- Graduate School of Science and Technology, Tokai University
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- Yenchit Saranya
- Graduate School of Science and Technology, Tokai University
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- Iwaoka Michio
- Department of Chemistry, Tokai University
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- Iwamori Satoru
- Graduate School of Science and Technology, Tokai University
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Abstract
<p>In our previous study, we developed a colorimetric indicator based on methylene blue (MB)-dyed pullulan thin films for detection of hydroxyl radicals as a novel indicator to detect active oxygen species with improved oxidative ability; however, information concerning intermolecular interactions between MB and pullulan remain insufficient. In this study, we identified MB-pullulan interactions using molecular orbital (MO) calculations for used a truncated pullulan model represented by five glucose units to investigate the large and complex pullulan structure. The results identified MB-pullulan interactions at the HF/6-31G(d) level, revealing 10 MB-pullulan complex structures with full geometry optimization. Moreover, structural and energy analyses predicted the existence of the hydrogen-bonding interactions between pullulan hydroxyl groups and MB nitrogen, carbon, or sulfur atoms. The results of MO analysis suggested the formation of hydrogen bonds between S, C, and N atoms in the MB benzene ring with a pullulan OH group groups, resulting in a lower electronic energy in the complex structure relative to that observed in the individual molecules.</p>
Journal
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- IEEJ Transactions on Fundamentals and Materials
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IEEJ Transactions on Fundamentals and Materials 140 (11), 529-533, 2020-11-01
The Institute of Electrical Engineers of Japan
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Details 詳細情報について
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- CRID
- 1390849376468146688
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- NII Article ID
- 130007934064
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- NII Book ID
- AN10136312
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- ISSN
- 13475533
- 03854205
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- NDL BIB ID
- 030731717
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- Text Lang
- en
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- Data Source
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- Abstract License Flag
- Disallowed