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

Masae Takahashi, Yoichi Ishikawa

    Research output: Contribution to journalArticlepeer-review

    13 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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