Assignment of the lowest-lying THz absorption signatures in biotin and lactose monohydrate by solid-state density functional theory

D. G. Allis, A. M. Fedor, T. M. Korter, J. E. Bjarnason, E. R. Brown

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Abstract

The narrow terahertz (THz) features in crystalline biotin and lactose monohydrate observed in recent experimental studies are considered by solid-state density functional theory (DFT) calculations. The lowest-frequency THz features in both solid-state biotin and lactose monohydrate are assigned to external hindered rotational modes and not to the lowest-frequency internal modes predicted from isolated-molecule calculations. The motions of the molecules associated with these narrow THz features and the interactions between molecules in the hydrogen-bonded networks of these molecular crystals are discussed, and comparisons are made to similar studies on molecular crystals not exhibiting strong intermolecular interactions.

Original languageEnglish (US)
Pages (from-to)203-209
Number of pages7
JournalChemical Physics Letters
Volume440
Issue number4-6
DOIs
StatePublished - Jun 8 2007

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ASJC Scopus subject areas

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

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