Insights into Proton Dynamics in a Photofunctional Salt-Cocrystal Continuum: Single-Crystal X-ray, Neutron Diffraction, and Hirshfeld Atom Refinement

Yoshio Yano, Toshikazu Ono, Takashi Ohhara, Yoshio Hisaeda

Research output: Contribution to journalArticlepeer-review

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 CH2Cl2, CH2Br2, or C2H4Cl2. 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.

Original languageEnglish
JournalChemistry - A European Journal
DOIs
Publication statusAccepted/In press - 2021

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Organic Chemistry

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