Interactions between Methylene Blue and Pullulan According to Molecular Orbital Calculations

カテゴリ: 論文誌(論文単位)

グループ名: 【A】基礎・材料・共通部門

発行日: 2020/11/01

タイトル(英語): Interactions between Methylene Blue and Pullulan According to Molecular Orbital Calculations

著者名: Pasika Temeepresertkij (Graduate School of Science and Technology, Tokai University), Saranya Yenchit (Graduate School of Science and Technology, Tokai University), Michio Iwaoka (Department of Chemistry, Tokai University), Satoru Iwamori (Graduate School

著者名(英語): Pasika Temeepresertkij (Graduate School of Science and Technology, Tokai University), Saranya Yenchit (Graduate School of Science and Technology, Tokai University), Michio Iwaoka (Department of Chemistry, Tokai University), Satoru Iwamori (Graduate School of Science and Technology, Tokai University)

キーワード: methylene blue，pullulan，molecular orbital，interaction，Gaussview，Gaussian 09

要約(英語): 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.

本誌: 電気学会論文誌A（基礎・材料・共通部門誌） Vol.140 No.11 （2020）

本誌掲載ページ: 529-533 p

原稿種別: 論文／英語

電子版へのリンク: https://www.jstage.jst.go.jp/article/ieejfms/140/11/140_529/_article/-char/ja/