Investigation of crystalline 2-pyridone using terahertz spectroscopy and solid-state density functional theory

Tanieka L. Motley, Damian G. Allis, Timothy Michael Korter

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

Crystalline 2-pyridone has been investigated using terahertz vibrational spectroscopy in the range of 10-90 cm-1 (0.3-2.7 THz). Solid-state density functional theory (B3LYP, BP, and PW91 with the 6-311G(d,p) basis set) was used to simulate and assign both observed terahertz spectral features and a previously published far-infrared spectrum up to 400 cm-1. The PW91 functional was found to provide the best combination of crystal structure and vibrational frequency reproduction. Observed spectral features below 150 cm-1 are assigned to intermolecular movements of the 2-pyridone chains within the unit cell. The use of independent intramolecular and intermolecular frequency scalars is proposed.

Original languageEnglish (US)
Pages (from-to)166-171
Number of pages6
JournalChemical Physics Letters
Volume478
Issue number4-6
DOIs
StatePublished - Aug 27 2009

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ASJC Scopus subject areas

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

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