Interactions between Methylene Blue and Pullulan According to Molecular Orbital Calculations
-
- Temeepresertkij Pasika
- Graduate School of Science and Technology, Tokai University
-
- Yenchit Saranya
- Graduate School of Science and Technology, Tokai University
-
- Iwaoka Michio
- Department of Chemistry, Tokai University
-
- Iwamori Satoru
- Graduate School of Science and Technology, Tokai University
この論文をさがす
説明
<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>
収録刊行物
-
- 電気学会論文誌. A
-
電気学会論文誌. A 140 (11), 529-533, 2020-11-01
一般社団法人 電気学会
- Tweet
詳細情報 詳細情報について
-
- CRID
- 1390849376468146688
-
- NII論文ID
- 130007934064
-
- NII書誌ID
- AN10136312
-
- ISSN
- 13475533
- 03854205
-
- NDL書誌ID
- 030731717
-
- 本文言語コード
- en
-
- データソース種別
-
- JaLC
- NDL
- Crossref
- CiNii Articles
-
- 抄録ライセンスフラグ
- 使用不可