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

Masae Takahashi, Yoichi Ishikawa

研究成果: Article査読

11 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)21-25
ページ数5
ジャーナルChemical Physics Letters
576
DOI
出版ステータスPublished - 2013 6 28

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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