Terahertz vibrations of crystalline α-D-glucose and the spectral change in mutual transitions between the anhydride and monohydrate

Masae Takahashi, Yoichi Ishikawa

研究成果: Article査読

14 被引用数 (Scopus)

抄録

We have performed dispersion-corrected first-principles calculations of crystalline α-D-glucose anhydride and the monohydrate and measured its terahertz spectrum at 4 and 300 K, to reveal the terahertz vibrations and the spectral change with hydration. Dispersion-corrected first-principles calculations well reproduced the 4-K spectrum, in both the frequency values and the relative tendency of intensities. The difference from the weak-hydrogen-bonding system is that most intermolecular modes were clearly detected even at 300 K. The stretching vibration of moderate hydrogen bond was mixed with one of intermolecular rotation modes. With dehydration of the monohydrate, two intermolecular translational modes appear in the THz region.

本文言語English
ページ(範囲)29-34
ページ数6
ジャーナルChemical Physics Letters
642
DOI
出版ステータスPublished - 2015 12 1

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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