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Title: Understanding hydrogen-bonding structures of molecular crystals via electron and NMR nanocrystallography
Authors: Guzmán-Afonso, Candelaria
Hong, You-lee
Colaux, Henri
Iijima, Hirofumi
Saitow, Akihiro
Fukumura, Takuma
Aoyama, Yoshitaka
Motoki, Souhei
Oikawa, Tetsuo
Yamazaki, Toshio
Yonekura, Koji
Nishiyama, Yusuke
Author's alias: グズマン-アフォンソ, カンデラリア
ホン, ユーリー
コロ, アンリ
飯島, 寛文
齊藤, 晃宏
福村, 拓真
青山, 佳敬
元木, 創平
及川, 哲夫
山崎, 俊夫
米倉, 功治
西山, 裕介
Keywords: Characterization and analytical techniques
NMR spectroscopy
Solid-state NMR
Structural properties
Issue Date: 6-Aug-2019
Publisher: Springer Nature
Journal title: Nature Communications
Volume: 10
Thesis number: 3537
Abstract: Understanding hydrogen-bonding networks in nanocrystals and microcrystals that are too small for X-ray diffractometry is a challenge. Although electron diffraction (ED) or electron 3D crystallography are applicable to determining the structures of such nanocrystals owing to their strong scattering power, these techniques still lead to ambiguities in the hydrogen atom positions and misassignments of atoms with similar atomic numbers such as carbon, nitrogen, and oxygen. Here, we propose a technique combining ED, solid-state NMR (SSNMR), and first-principles quantum calculations to overcome these limitations. The rotational ED method is first used to determine the positions of the non-hydrogen atoms, and SSNMR is then applied to ascertain the hydrogen atom positions and assign the carbon, nitrogen, and oxygen atoms via the NMR signals for 1H, 13C, 14N, and 15N with the aid of quantum computations. This approach elucidates the hydrogen-bonding networks in L-histidine and cimetidine form B whose structure was previously unknown.
Description: ナノ結晶から水素結合を可視化 --低分子医薬品の開発促進や品質向上に期待--. 京都大学プレスリリース. 2019-08-07.
Rights: © The Author(s) 2019. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit
DOI(Published Version): 10.1038/s41467-019-11469-2
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