Art

J-GLOBAL ID：202002272660893034   Reference number：20A0525084

DFT approach to the pathway of conformational changes of cellulose C6-hydroxymethyl group with simple cellotetraose model involving the mechanism of mercerization process

マーセル化過程の機構を含む単純なセロテトラオースモデルによるセルロースC6-ヒドロキシメチル基の立体配座変化の経路へのDFTアプローチ【JST・京大機械翻訳】

Author (5)： Nomura Satoshi (Graduate School of Chemical Engineering and Sciences, Hokkaido University, Kita 13, Nishi 8, Kita-ku, Sapporo, Hokkaido 0608628, Japan) ,  Sato Shin-ichiro (Graduate School of Chemical Engineering and Sciences, Hokkaido University, Kita 13, Nishi 8, Kita-ku, Sapporo, Hokkaido 0608628, Japan) ,  Sato Shin-ichiro (Faculty of Engineering, Hokkaido University, Kita 13, Nishi 8, Kita-ku, Sapporo, Hokkaido 0608628, Japan) ,  Erata Tomoki (Graduate School of Chemical Engineering and Sciences, Hokkaido University, Kita 13, Nishi 8, Kita-ku, Sapporo, Hokkaido 0608628, Japan) ,  Erata Tomoki (Faculty of Engineering, Hokkaido University, Kita 13, Nishi 8, Kita-ku, Sapporo, Hokkaido 0608628, Japan)
Material： Chemical Physics Letters  (Chem Phys Lett)
Volume： 742  Page： Null  Publication year： 2020 
JST Material Number： B0824A  ISSN： 0009-2614  Document type： Article
Article type： 原著論文  Country of issue： Netherlands (NLD)  Language： ENGLISH (EN)

Abstract/Point： C6 conformational changes, whi...

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Thesaurus term： potential energy surface ,  density functional method ,  two dimension ,  *conformational transition ,  transition state ,  *steric conformation ,  *Cellulose ,  *mercerizing ,  hydrogen bond ,  isomerization ,  cellulose I

Author keywords (4)： Cellulose ,  2D potential energy surface ,  Conformational change ,  Density functional theory

JST classification (2)： Configuration and conformation of molecules  (BH05022J) ,  Molecular structure  (EB03020Y)

Substance index (1)： Cellotetraose

Terms in the title (10)： マーセル化 ,  過程 ,  セロテトラオース ,  モデル ,  セルロース ,  C6 ,  ヒドロキシメチル基 ,  立体配座変化 ,  経路 ,  DFT