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Updated: Oct 14, 2025
Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures
Published on: December 1, 2020
Insights into Proton Dynamics in a Photofunctional Salt-Cocrystal Continuum: Single-Crystal X-ray, Neutron
Yoshio Yano1, Toshikazu Ono1, Takashi Ohhara2
1Department of Chemistry and Biochemistry, Graduate School of Engineering, Center for Molecular Systems (CMS), Kyushu University, 744 Motooka, Nishi-ku, Fukuoka, 819-0395, Japan.
Abstract:
X-ray diffraction, neutron diffraction, and theoretical calculations were used to investigate the relationship between the optical properties and degree of protonation in acid-base complexes. We prepared five acid-base complexes by using a pyridine-modified pyrrolopyrrole derivative and salicylic acid. Two of the prepared acid-base complexes were polymorphs of guest-free crystals with green emission; the other three were guest-inclusion crystals with yellow emission containing CH2 Cl2 , CH2 Br2 , or C2 H4 Cl2 . The presence or absence of guests caused the emission to change color, altering the hydrogen bond strength between the acid-base complexes. Accurate N⋅⋅⋅H distances between the pyridyl moiety and the carboxy group over the temperature range 123 to 273 K were 1.40 Å for the guest-free crystals and 1.25 Å for the guest-inclusion crystals. Our findings contribute to a better understanding of the complex relationship between photofunction and proton dynamics in acid-base complexes.
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