Translational vibrations between chains of hydrogen-bonded molecules in solid-state aspirin form i

Masae Takahashi, Yoichi Ishikawa

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

We perform dispersion-corrected first-principles calculations, and far-infrared (terahertz) spectroscopic experiments at 4 K, to examine translational vibrations between chains of hydrogen-bonded molecules in solid-state aspirin form I. The calculated frequencies and relative intensities reproduce the observed spectrum to accuracy of 11 cm-1 or less. The stronger one of the two peaks assigned to the translational mode includes the stretching vibration of the weak hydrogen bond between the acetyl groups of a neighboring one-dimensional chain. The calculation of aspirin form II performed for comparison gives the stretching vibration of the weak hydrogen bond in one-dimensional chain.

Original languageEnglish
Pages (from-to)21-25
Number of pages5
JournalChemical Physics Letters
Volume576
DOIs
Publication statusPublished - 2013 Jun 28

ASJC Scopus subject areas

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

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