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

Masae Takahashi, Yoichi Ishikawa

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)29-34
Number of pages6
JournalChemical Physics Letters
Volume642
DOIs
Publication statusPublished - 2015 Dec 1

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Terahertz vibrations of crystalline α-D-glucose and the spectral change in mutual transitions between the anhydride and monohydrate'. Together they form a unique fingerprint.

Cite this