Temperature-dependent low-frequency vibrations of thiamine crystal containing hydrated ions

Masae Takahashi, Mitsuru Kowada, Hiroshi Matsui, Eunsang Kwon, Yuka Ikemoto

研究成果: Article査読


Low-frequency vibrations of crystalline molecules are very sensitive to the local environment in which the molecules, for example, hydrated ions captured in crystals, find themselves. We present lowtemperature X-ray crystallographic measurements on the harvested thiamine crystal containing hydrated ions and its temperature-dependent terahertz spectra and synchrotron infrared microspectra. It is found from the X-ray structure that the hydrated ions and hydration water are in a similar environment to liquid, although those are captured in crystals. The vibrationally resolved THz spectra of two states in the present organic crystals containing hydrated ions are well explained by the difference in the hydrogen-bonded pattern. Peak assignments were performed based on highly accurate first-principles calculations incorporating relativistic effects and dispersion corrections. The temperature dependences are observed for the vibrations around the chloride ions and hydration water due to the loose binding of chloride ions, the bond elongation with increasing temperature, and the cleavage of weak hydrogen bonds.

ジャーナルJournal of Physical Chemistry A
出版ステータスPublished - 2021 3 11

ASJC Scopus subject areas

  • 物理化学および理論化学


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