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Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences
http://hdl.handle.net/2237/00028214
http://hdl.handle.net/2237/000282149f43c91d-fa64-4700-b013-456102133371
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
arifin_a-b-glucose_revised_171204 (7.2 MB)
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| アイテムタイプ | 学術雑誌論文 / Journal Article(1) | |||||
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| 公開日 | 2018-05-23 | |||||
| タイトル | ||||||
| タイトル | Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences | |||||
| 言語 | en | |||||
| 著者 |
Arifin
× Arifin× Yokogawa, Daisuke× Schnupf, Udo× Irle, Stephan |
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| アクセス権 | ||||||
| アクセス権 | open access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||
| 権利 | ||||||
| 権利情報 | “This document is the Accepted Manuscript version of a Published Work that appeared in final form in [The Journal of Physical Chemistry B], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [http://pubs.acs.org/articlesonrequest/AOR-Bparh49SK2inrAfXNWei].” | |||||
| 言語 | en | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | The importance of solvation effects on the stability of glucose anomers has been studied by the combination of quantum mechanics and statistical mechanics, namely, the reference interaction site model self-consistent field spatial electron density distribution. The preferences of α- and β-glucose in H2O are well reproduced with the obtained ratio of 35:65 for α- and β-glucose, respectively. Indirect interactions and bulk effects, described by the Onsager model, are relatively small compared to the direct solute–solvent interactions, especially in [DMIM]Cl and dimethyl sulfoxide. From the decomposition of solvation free energy and solvation structures, it can be seen that the interactions with the solvent molecules greatly contribute to the anomer preferences. | |||||
| 言語 | en | |||||
| 出版者 | ||||||
| 出版者 | ACS Publications | |||||
| 言語 | en | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプresource | http://purl.org/coar/resource_type/c_6501 | |||||
| タイプ | journal article | |||||
| 出版タイプ | ||||||
| 出版タイプ | AM | |||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
| DOI | ||||||
| 関連タイプ | isVersionOf | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | https://doi.org/10.1021/acs.jpcb.7b10270 | |||||
| ISSN | ||||||
| 収録物識別子タイプ | PISSN | |||||
| 収録物識別子 | 1520-6106 | |||||
| 書誌情報 |
en : The Journal of Physical Chemistry B 巻 122, 号 1, p. 290-296, 発行日 2018-01-11 |
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| 著者版フラグ | ||||||
| 値 | author | |||||
