Understanding hydrogen-bonding structures of molecular crystals via electron and NMR nanocrystallography

Candelaria Guzmán-Afonso, You-lee Hong, Henri Colaux, Hirofumi Iijima, Akihiro Saitow, Takuma Fukumura, Yoshitaka Aoyama, Souhei Motoki, Tetsuo Oikawa, Toshio Yamazaki, Koji Yonekura and Yusuke Nishiyama ()
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Candelaria Guzmán-Afonso: RIKEN-JEOL Collaboration Center, Tsurumi
You-lee Hong: RIKEN-JEOL Collaboration Center, Tsurumi
Henri Colaux: RIKEN-JEOL Collaboration Center, Tsurumi
Hirofumi Iijima: JEOL Ltd., Musashino
Akihiro Saitow: JEOL Ltd., Musashino
Takuma Fukumura: JEOL Ltd., Musashino
Yoshitaka Aoyama: JEOL Ltd., Musashino
Souhei Motoki: JEOL Ltd., Musashino
Tetsuo Oikawa: JEOL ASIA Pte. Ltd
Toshio Yamazaki: RIKEN SPring-8 Center, Tsurumi
Koji Yonekura: RIKEN SPring-8 Center
Yusuke Nishiyama: RIKEN-JEOL Collaboration Center, Tsurumi

Nature Communications, 2019, vol. 10, issue 1, 1-10

Abstract: 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.

Date: 2019
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DOI: 10.1038/s41467-019-11469-2

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